Tb3Co7(P3Rh)2
High-Entropy Materials HEAMP-ID: mp-3293630 · Space group: Pmmn (#59)
Basic Information
Formula
Tb3Co7(P3Rh)2
MP-ID
mp-3293630
Elements
4
Sites
36
Density
8.7592
g/cm³
Volume
485.68
ų
Cell a
3.7317
Å
Cell b
10.5516
Å
Cell c
12.3345
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 11.03 | 8.0181 | 1.3 | (0,1,1) |
| 14.36 | 6.1672 | 1.6 | (0,0,2) |
| 18.29 | 4.8507 | 2.2 | (0,2,1) |
| 21.61 | 4.1115 | 2.6 | (0,0,3) |
| 22.17 | 4.0090 | 3.5 | (0,2,2) |
| 24.93 | 3.5718 | 5.7 | (1,0,1) |
| 25.32 | 3.5182 | 1.1 | (1,1,0) |
| 26.34 | 3.3833 | 3.7 | (1,1,1) |
| 26.35 | 3.3824 | 3.3 | (0,3,1) |
| 27.95 | 3.1927 | 5.3 | (1,0,2) |
| 28.96 | 3.0836 | 7.2 | (0,0,4) |
| 29.22 | 3.0559 | 1.9 | (1,1,2) |
| 29.23 | 3.0553 | 12.0 | (0,3,2) |
| 30.22 | 2.9577 | 10.5 | (1,2,1) |
| 33.52 | 2.6731 | 6.6 | (1,1,3) |
| 33.53 | 2.6727 | 5.8 | (0,3,3) |
| 33.99 | 2.6379 | 4.8 | (0,4,0) |
| 34.78 | 2.5796 | 2.7 | (0,4,1) |
| 35.06 | 2.5595 | 3.7 | (1,3,0) |
| 35.83 | 2.5061 | 9.7 | (1,3,1) |
| 36.42 | 2.4669 | 1.6 | (0,0,5) |
| 36.71 | 2.4478 | 11.5 | (1,2,3) |
| 37.07 | 2.4254 | 1.8 | (0,4,2) |
| 37.44 | 2.4021 | 3.5 | (0,1,5) |
Energy Properties
Formation Energy/atom
-0.97534
eV/atom
Energy/atom
-17.00888
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.0089
eV/atom
Volume/atom
13.49
ų
c/a Ratio
3.3053
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.2752
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.010860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.389
Element Family
3d-TM
Solute Fraction
0.611
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2763
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6108
J/mol·K
Ω Parameter
2.4515
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.973%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3885
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.685
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293630
Reference Citation
The crystal structure and related material properties of Tb3Co7(P3Rh)2 were obtained from the Materials Project database (MP-ID: mp-3293630, 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_Tb3Co7(P3Rh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73173262
_cell_length_b 10.55162866
_cell_length_c 12.33448416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Co7(P3Rh)2
_chemical_formula_sum 'Tb6 Co14 P12 Rh4'
_cell_volume 485.68088280
_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 0.00000000 0.50000000 0.51923696 1.0
Tb Tb1 1 0.50000000 0.00000000 0.48076304 1.0
Tb Tb2 1 0.50000000 0.81357685 0.20669943 1.0
Tb Tb3 1 0.50000000 0.18642315 0.20669943 1.0
Tb Tb4 1 0.00000000 0.68642315 0.79330057 1.0
Tb Tb5 1 0.00000000 0.31357685 0.79330057 1.0
Co Co6 1 0.00000000 0.50000000 0.98788038 1.0
Co Co7 1 0.50000000 0.00000000 0.01211962 1.0
Co Co8 1 0.50000000 0.33188393 0.99343587 1.0
Co Co9 1 0.50000000 0.66811607 0.99343587 1.0
Co Co10 1 0.00000000 0.16811607 0.00656413 1.0
Co Co11 1 0.00000000 0.83188393 0.00656413 1.0
Co Co12 1 0.50000000 0.30052694 0.42940682 1.0
Co Co13 1 0.50000000 0.69947306 0.42940682 1.0
Co Co14 1 0.00000000 0.19947306 0.57059318 1.0
Co Co15 1 0.00000000 0.80052694 0.57059318 1.0
Co Co16 1 0.50000000 0.88260790 0.71220245 1.0
Co Co17 1 0.50000000 0.11739210 0.71220245 1.0
Co Co18 1 0.00000000 0.61739210 0.28779755 1.0
Co Co19 1 0.00000000 0.38260790 0.28779755 1.0
P P20 1 0.50000000 0.50000000 0.89035739 1.0
P P21 1 0.00000000 0.00000000 0.10964261 1.0
P P22 1 0.50000000 0.50000000 0.34773228 1.0
P P23 1 0.00000000 0.00000000 0.65226772 1.0
P P24 1 0.50000000 0.29989135 0.61191598 1.0
P P25 1 0.50000000 0.70010865 0.61191598 1.0
P P26 1 0.00000000 0.20010865 0.38808402 1.0
P P27 1 0.00000000 0.79989135 0.38808402 1.0
P P28 1 0.50000000 0.84455219 0.89614368 1.0
P P29 1 0.50000000 0.15544781 0.89614368 1.0
P P30 1 0.00000000 0.65544781 0.10385632 1.0
P P31 1 0.00000000 0.34455219 0.10385632 1.0
Rh Rh32 1 0.50000000 0.50000000 0.15638813 1.0
Rh Rh33 1 0.00000000 0.00000000 0.84361187 1.0
Rh Rh34 1 0.50000000 0.50000000 0.70330681 1.0
Rh Rh35 1 0.00000000 0.00000000 0.29669319 1.0
