Basic Information
Formula
Tb15(Ni4P3)7
MP-ID
mp-649833
Elements
3
Sites
128
Density
8.1014
g/cm³
Volume
1,917.60
ų
Cell a
24.0447
Å
Cell b
24.0447
Å
Cell c
3.8299
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.62 | 3.7667 | 5.3 | (1,0,-1,1) |
| 23.79 | 3.7400 | 11.9 | (6,-1,-5,0) |
| 24.77 | 3.5944 | 1.9 | (2,0,-2,1) |
| 25.67 | 3.4706 | 1.9 | (6,0,-6,0) |
| 26.58 | 3.3533 | 1.3 | (3,0,-3,1) |
| 26.74 | 3.3344 | 1.2 | (7,-2,-5,0) |
| 27.95 | 3.1919 | 1.4 | (4,-1,-3,1) |
| 28.10 | 3.1755 | 15.0 | (7,-1,-6,0) |
| 28.94 | 3.0850 | 1.1 | (4,0,-4,1) |
| 30.04 | 2.9748 | 1.8 | (7,0,-7,0) |
| 30.53 | 2.9285 | 2.3 | (5,-1,-4,1) |
| 30.97 | 2.8877 | 1.7 | (8,-2,-6,0) |
| 31.74 | 2.8191 | 1.3 | (5,0,-5,1) |
| 32.33 | 2.7688 | 1.1 | (6,-3,-3,1) |
| 32.46 | 2.7581 | 3.5 | (8,-1,-7,0) |
| 32.63 | 2.7446 | 2.6 | (6,-2,-4,1) |
| 33.49 | 2.6758 | 3.5 | (6,-1,-5,1) |
| 34.89 | 2.5717 | 10.0 | (6,0,-6,1) |
| 35.16 | 2.5523 | 1.9 | (7,-3,-4,1) |
| 35.28 | 2.5440 | 2.3 | (9,-2,-7,0) |
| 35.70 | 2.5148 | 4.8 | (7,-5,-2,1) |
| 35.70 | 2.5148 | 9.7 | (7,-2,-5,1) |
| 36.77 | 2.4445 | 100.0 | (7,-1,-6,1) |
| 37.40 | 2.4045 | 1.6 | (10,-5,-5,0) |
Energy Properties
Formation Energy/atom
-1.05653
eV/atom
Energy/atom
-6.44929
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.4493
eV/atom
Volume/atom
14.98
ų
c/a Ratio
0.1593
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0569
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.438
Element Family
3d-TM
Solute Fraction
0.563
Interstitial Fraction
0.328
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0674
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8740
J/mol·K
Ω Parameter
0.6398
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.952%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4122
smaller = more stable mixing
VEC
8.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.227
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9716
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-649833
Reference Citation
The crystal structure and related material properties of Tb15(Ni4P3)7 were obtained from the Materials Project database (MP-ID: mp-649833, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Tb15(Ni4P3)7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.04470667
_cell_length_b 24.04470667
_cell_length_c 3.82990900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000185
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb15(Ni4P3)7
_chemical_formula_sum 'Tb30 Ni56 P42'
_cell_volume 1917.60010791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.38716600 0.24233500 0.25000000 1.0
Tb Tb1 1 0.11771700 0.53293300 0.75000000 1.0
Tb Tb2 1 0.29326400 0.56076400 0.75000000 1.0
Tb Tb3 1 0.75799500 0.92995400 0.75000000 1.0
Tb Tb4 1 0.07004600 0.82804100 0.75000000 1.0
Tb Tb5 1 0.92995400 0.17195900 0.25000000 1.0
Tb Tb6 1 0.58674800 0.90665800 0.75000000 1.0
Tb Tb7 1 0.09334200 0.68009000 0.75000000 1.0
Tb Tb8 1 0.17195900 0.24200500 0.75000000 1.0
Tb Tb9 1 0.14483100 0.38716600 0.75000000 1.0
Tb Tb10 1 0.68009000 0.58674800 0.25000000 1.0
Tb Tb11 1 0.41325200 0.09334200 0.25000000 1.0
Tb Tb12 1 0.24233500 0.85516900 0.75000000 1.0
Tb Tb13 1 0.56076400 0.26750000 0.25000000 1.0
Tb Tb14 1 0.70673600 0.43923600 0.25000000 1.0
Tb Tb15 1 0.26750000 0.70673600 0.75000000 1.0
Tb Tb16 1 0.85516900 0.61283400 0.25000000 1.0
Tb Tb17 1 0.43923600 0.73250000 0.75000000 1.0
Tb Tb18 1 0.58478500 0.11771700 0.25000000 1.0
Tb Tb19 1 0.88228300 0.46706700 0.25000000 1.0
Tb Tb20 1 0.73250000 0.29326400 0.25000000 1.0
Tb Tb21 1 0.31991000 0.41325200 0.75000000 1.0
Tb Tb22 1 0.41521500 0.88228300 0.75000000 1.0
Tb Tb23 1 0.53293300 0.41521500 0.25000000 1.0
Tb Tb24 1 0.61283400 0.75766500 0.75000000 1.0
Tb Tb25 1 0.82804100 0.75799500 0.25000000 1.0
Tb Tb26 1 0.90665800 0.31991000 0.25000000 1.0
Tb Tb27 1 0.24200500 0.07004600 0.25000000 1.0
Tb Tb28 1 0.46706700 0.58478500 0.75000000 1.0
Tb Tb29 1 0.75766500 0.14483100 0.25000000 1.0
Ni Ni30 1 0.65265900 0.86430200 0.25000000 1.0
Ni Ni31 1 0.80068300 0.04298100 0.25000000 1.0
Ni Ni32 1 0.37012800 0.98062800 0.75000000 1.0
Ni Ni33 1 0.30794900 0.81448300 0.25000000 1.0
Ni Ni34 1 0.35986400 0.51948300 0.25000000 1.0
Ni Ni35 1 0.54361600 0.00694600 0.75000000 1.0
Ni Ni36 1 0.19931700 0.95701900 0.75000000 1.0
Ni Ni37 1 0.00694600 0.46332900 0.25000000 1.0
Ni Ni38 1 0.11420400 0.93963900 0.25000000 1.0
Ni Ni39 1 0.95701900 0.75770200 0.25000000 1.0
Ni Ni40 1 0.93422100 0.89881700 0.25000000 1.0
Ni Ni41 1 0.13569800 0.78835800 0.25000000 1.0
Ni Ni42 1 0.33333300 0.66666700 0.25000000 1.0
Ni Ni43 1 0.04298100 0.24229800 0.75000000 1.0
Ni Ni44 1 0.45638400 0.99305400 0.25000000 1.0
Ni Ni45 1 0.03540400 0.93422100 0.75000000 1.0
Ni Ni46 1 0.53667100 0.54361600 0.25000000 1.0
Ni Ni47 1 0.10118300 0.03540400 0.25000000 1.0
Ni Ni48 1 0.96459600 0.06577900 0.25000000 1.0
Ni Ni49 1 0.64013600 0.48051700 0.75000000 1.0
Ni Ni50 1 0.81448300 0.50653400 0.75000000 1.0
Ni Ni51 1 0.31627600 0.28523000 0.75000000 1.0
Ni Ni52 1 0.24229800 0.19931700 0.25000000 1.0
Ni Ni53 1 0.34734100 0.13569800 0.75000000 1.0
Ni Ni54 1 0.03104600 0.31627600 0.25000000 1.0
Ni Ni55 1 0.49346600 0.30794900 0.75000000 1.0
Ni Ni56 1 0.51948300 0.15961900 0.75000000 1.0
Ni Ni57 1 0.99305400 0.53667100 0.75000000 1.0
Ni Ni58 1 0.38950000 0.37012800 0.25000000 1.0
Ni Ni59 1 0.46332900 0.45638400 0.75000000 1.0
Ni Ni60 1 0.71477000 0.03104600 0.75000000 1.0
Ni Ni61 1 0.98062800 0.61050000 0.25000000 1.0
Ni Ni62 1 0.06036100 0.17456500 0.25000000 1.0
Ni Ni63 1 0.15961900 0.64013600 0.25000000 1.0
Ni Ni64 1 0.01937200 0.38950000 0.75000000 1.0
Ni Ni65 1 0.86430200 0.21164200 0.75000000 1.0
Ni Ni66 1 0.69205100 0.18551700 0.75000000 1.0
Ni Ni67 1 0.82543500 0.88579600 0.25000000 1.0
Ni Ni68 1 0.66666700 0.33333300 0.75000000 1.0
Ni Ni69 1 0.96895400 0.68372400 0.75000000 1.0
Ni Ni70 1 0.78835800 0.65265900 0.75000000 1.0
Ni Ni71 1 0.93963900 0.82543500 0.75000000 1.0
Ni Ni72 1 0.21164200 0.34734100 0.25000000 1.0
Ni Ni73 1 0.18551700 0.49346600 0.25000000 1.0
Ni Ni74 1 0.88579600 0.06036100 0.75000000 1.0
Ni Ni75 1 0.61050000 0.62987200 0.75000000 1.0
Ni Ni76 1 0.17456500 0.11420400 0.75000000 1.0
Ni Ni77 1 0.06577900 0.10118300 0.75000000 1.0
Ni Ni78 1 0.75770200 0.80068300 0.75000000 1.0
Ni Ni79 1 0.28523000 0.96895400 0.25000000 1.0
Ni Ni80 1 0.89881700 0.96459600 0.75000000 1.0
Ni Ni81 1 0.68372400 0.71477000 0.25000000 1.0
Ni Ni82 1 0.62987200 0.01937200 0.25000000 1.0
Ni Ni83 1 0.84038100 0.35986400 0.75000000 1.0
Ni Ni84 1 0.50653400 0.69205100 0.25000000 1.0
Ni Ni85 1 0.48051700 0.84038100 0.25000000 1.0
P P86 1 0.57275100 0.65252000 0.25000000 1.0
P P87 1 0.92023100 0.57275100 0.75000000 1.0
P P88 1 0.05338400 0.57436300 0.25000000 1.0
P P89 1 0.82291000 0.10606700 0.75000000 1.0
P P90 1 0.86190200 0.99327300 0.25000000 1.0
P P91 1 0.47902100 0.05338400 0.75000000 1.0
P P92 1 0.13137100 0.13809800 0.25000000 1.0
P P93 1 0.62531800 0.22573200 0.75000000 1.0
P P94 1 0.89393300 0.71684200 0.75000000 1.0
P P95 1 0.71684200 0.82291000 0.25000000 1.0
P P96 1 0.52097900 0.94661600 0.25000000 1.0
P P97 1 0.79791000 0.25262700 0.75000000 1.0
P P98 1 0.86862900 0.86190200 0.75000000 1.0
P P99 1 0.39958600 0.62531800 0.25000000 1.0
P P100 1 0.72170300 0.69147900 0.75000000 1.0
P P101 1 0.37468200 0.77426800 0.25000000 1.0
P P102 1 0.25262700 0.45471700 0.25000000 1.0
P P103 1 0.74737300 0.54528300 0.75000000 1.0
P P104 1 0.22573200 0.60041400 0.25000000 1.0
P P105 1 0.94661600 0.42563700 0.75000000 1.0
P P106 1 0.57436300 0.52097900 0.75000000 1.0
P P107 1 0.45471700 0.20209000 0.75000000 1.0
P P108 1 0.00672700 0.86862900 0.25000000 1.0
P P109 1 0.27829700 0.30852100 0.25000000 1.0
P P110 1 0.42724900 0.34748000 0.75000000 1.0
P P111 1 0.17709000 0.89393300 0.25000000 1.0
P P112 1 0.28315800 0.17709000 0.75000000 1.0
P P113 1 0.42563700 0.47902100 0.25000000 1.0
P P114 1 0.60041400 0.37468200 0.75000000 1.0
P P115 1 0.34748000 0.92023100 0.25000000 1.0
P P116 1 0.10606700 0.28315800 0.25000000 1.0
P P117 1 0.03022400 0.72170300 0.25000000 1.0
P P118 1 0.07976900 0.42724900 0.25000000 1.0
P P119 1 0.77426800 0.39958600 0.75000000 1.0
P P120 1 0.30852100 0.03022400 0.75000000 1.0
P P121 1 0.20209000 0.74737300 0.25000000 1.0
P P122 1 0.54528300 0.79791000 0.25000000 1.0
P P123 1 0.99327300 0.13137100 0.75000000 1.0
P P124 1 0.96977600 0.27829700 0.75000000 1.0
P P125 1 0.69147900 0.96977600 0.25000000 1.0
P P126 1 0.65252000 0.07976900 0.75000000 1.0
P P127 1 0.13809800 0.00672700 0.75000000 1.0
