Basic Information
Formula
Tm3Ni7B2
MP-ID
mp-1005955
Elements
3
Sites
24
Density
10.0083
g/cm³
Volume
311.68
ų
Cell a
5.0283
Å
Cell b
5.0283
Å
Cell c
14.2346
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 12.44 | 7.1173 | 4.7 | (0,0,0,2) |
| 20.39 | 4.3546 | 11.8 | (1,0,-1,0) |
| 21.34 | 4.1641 | 18.7 | (1,0,-1,1) |
| 23.96 | 3.7145 | 1.0 | (1,0,-1,2) |
| 25.02 | 3.5587 | 4.4 | (0,0,0,4) |
| 32.49 | 2.7556 | 20.9 | (1,0,-1,4) |
| 35.71 | 2.5141 | 32.3 | (2,-1,-1,0) |
| 35.71 | 2.5141 | 16.1 | (1,1,-2,0) |
| 37.75 | 2.3829 | 100.0 | (1,0,-1,5) |
| 37.92 | 2.3724 | 5.8 | (0,0,0,6) |
| 37.96 | 2.3706 | 20.6 | (2,-1,-1,2) |
| 41.47 | 2.1773 | 22.2 | (2,0,-2,0) |
| 41.98 | 2.1523 | 65.7 | (2,0,-2,1) |
| 43.44 | 2.0833 | 5.2 | (1,0,-1,6) |
| 44.10 | 2.0534 | 89.5 | (2,-1,-1,4) |
| 45.86 | 1.9789 | 4.7 | (2,0,-2,3) |
| 49.47 | 1.8425 | 2.9 | (1,0,-1,7) |
| 51.35 | 1.7793 | 4.0 | (0,0,0,8) |
| 53.08 | 1.7255 | 1.0 | (2,-1,-1,6) |
| 55.86 | 1.6459 | 1.4 | (3,-1,-2,0) |
| 56.27 | 1.6350 | 1.0 | (3,-2,-1,1) |
| 56.27 | 1.6350 | 2.1 | (3,-1,-2,1) |
| 62.14 | 1.4939 | 4.2 | (3,-1,-2,4) |
| 62.14 | 1.4939 | 2.1 | (2,1,-3,4) |
Energy Properties
Formation Energy/atom
-0.54464
eV/atom
Energy/atom
-6.15024
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.1502
eV/atom
Volume/atom
12.99
ų
c/a Ratio
2.8309
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0051
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.583
Element Family
3d-TM
Solute Fraction
0.417
Interstitial Fraction
0.167
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9782
J/mol·K
Ω Parameter
0.7607
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.479%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3019
smaller = more stable mixing
VEC
9.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8735
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1005955
Reference Citation
The crystal structure and related material properties of Tm3Ni7B2 were obtained from the Materials Project database (MP-ID: mp-1005955, 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
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Raw CIF Data
# generated using pymatgen
data_Tm3Ni7B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02827038
_cell_length_b 5.02827038
_cell_length_c 14.23462900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000505
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Ni7B2
_chemical_formula_sum 'Tm6 Ni14 B4'
_cell_volume 311.68364046
_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
Tm Tm0 1 0.33333300 0.66666700 0.53241800 1.0
Tm Tm1 1 0.66666700 0.33333300 0.03241800 1.0
Tm Tm2 1 0.66666700 0.33333300 0.46758200 1.0
Tm Tm3 1 0.33333300 0.66666700 0.96758200 1.0
Tm Tm4 1 0.33333300 0.66666700 0.75000000 1.0
Tm Tm5 1 0.66666700 0.33333300 0.25000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.16581600 0.33163200 0.14809900 1.0
Ni Ni9 1 0.83418400 0.66836800 0.64809900 1.0
Ni Ni10 1 0.66836800 0.83418400 0.14809900 1.0
Ni Ni11 1 0.16581600 0.83418400 0.14809900 1.0
Ni Ni12 1 0.83418400 0.16581600 0.64809900 1.0
Ni Ni13 1 0.33163200 0.16581600 0.64809900 1.0
Ni Ni14 1 0.83418400 0.66836800 0.85190100 1.0
Ni Ni15 1 0.83418400 0.16581600 0.85190100 1.0
Ni Ni16 1 0.33163200 0.16581600 0.85190100 1.0
Ni Ni17 1 0.66836800 0.83418400 0.35190100 1.0
Ni Ni18 1 0.16581600 0.83418400 0.35190100 1.0
Ni Ni19 1 0.16581600 0.33163200 0.35190100 1.0
B B20 1 0.33333300 0.66666700 0.25000000 1.0
B B21 1 0.66666700 0.33333300 0.75000000 1.0
B B22 1 0.00000000 0.00000000 0.25000000 1.0
B B23 1 0.00000000 0.00000000 0.75000000 1.0
