TmCo4TcP3
High-Entropy Materials HEAMP-ID: mp-3292717 · Space group: Pnma (#62)
Basic Information
Formula
TmCo4TcP3
MP-ID
mp-3292717
Elements
4
Sites
36
Density
9.0286
g/cm³
Volume
438.16
ų
Cell a
3.6690
Å
Cell b
10.2178
Å
Cell c
11.6878
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
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 |
|---|---|---|---|
| 17.48 | 5.0728 | 1.1 | (0,1,2) |
| 18.96 | 4.6812 | 4.9 | (0,2,1) |
| 23.12 | 3.8463 | 5.0 | (0,2,2) |
| 24.45 | 3.6403 | 5.3 | (0,1,3) |
| 25.80 | 3.4531 | 7.5 | (1,1,0) |
| 26.92 | 3.3116 | 17.0 | (1,1,1) |
| 28.73 | 3.1073 | 4.4 | (1,0,2) |
| 28.82 | 3.0979 | 3.3 | (0,2,3) |
| 30.38 | 2.9426 | 10.3 | (0,3,2) |
| 30.60 | 2.9219 | 6.2 | (0,0,4) |
| 31.85 | 2.8093 | 3.4 | (0,1,4) |
| 34.71 | 2.5842 | 3.5 | (1,1,3) |
| 35.98 | 2.4962 | 7.0 | (1,3,0) |
| 35.99 | 2.4956 | 10.6 | (0,4,1) |
| 38.02 | 2.3670 | 21.6 | (1,2,3) |
| 38.46 | 2.3406 | 5.5 | (0,4,2) |
| 39.25 | 2.2955 | 100.0 | (1,3,2) |
| 39.42 | 2.2857 | 46.9 | (1,0,4) |
| 39.55 | 2.2787 | 9.4 | (0,1,5) |
| 40.44 | 2.2306 | 16.3 | (1,1,4) |
| 40.68 | 2.2177 | 11.1 | (0,3,4) |
| 42.31 | 2.1362 | 4.9 | (0,4,3) |
| 43.37 | 2.0864 | 3.0 | (1,2,4) |
| 43.88 | 2.0635 | 13.5 | (1,4,1) |
Energy Properties
Formation Energy/atom
-0.84485
eV/atom
Energy/atom
-16.51472
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5147
eV/atom
Volume/atom
12.17
ų
c/a Ratio
3.1856
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.5389
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.010360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
2.1478
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.002%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2737
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
6.412
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292717
Reference Citation
The crystal structure and related material properties of TmCo4TcP3 were obtained from the Materials Project database (MP-ID: mp-3292717, 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_TmCo4TcP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66897627
_cell_length_b 10.21782353
_cell_length_c 11.68777448
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo4TcP3
_chemical_formula_sum 'Tm4 Co16 Tc4 P12'
_cell_volume 438.16241733
_cell_formula_units_Z 4
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 0.25000000 0.58326183 0.70479252 1.0
Tm Tm1 1 0.25000000 0.91673817 0.20479252 1.0
Tm Tm2 1 0.75000000 0.41673817 0.29520748 1.0
Tm Tm3 1 0.75000000 0.08326183 0.79520748 1.0
Co Co4 1 0.25000000 0.40737840 0.48780822 1.0
Co Co5 1 0.25000000 0.09262160 0.98780822 1.0
Co Co6 1 0.75000000 0.59262160 0.51219178 1.0
Co Co7 1 0.75000000 0.90737840 0.01219178 1.0
Co Co8 1 0.25000000 0.22240452 0.17571418 1.0
Co Co9 1 0.25000000 0.27759548 0.67571418 1.0
Co Co10 1 0.75000000 0.77759548 0.82428582 1.0
Co Co11 1 0.75000000 0.72240452 0.32428582 1.0
Co Co12 1 0.25000000 0.88479881 0.70314283 1.0
Co Co13 1 0.25000000 0.61520119 0.20314283 1.0
Co Co14 1 0.75000000 0.11520119 0.29685717 1.0
Co Co15 1 0.75000000 0.38479881 0.79685717 1.0
Co Co16 1 0.25000000 0.46392922 0.93114325 1.0
Co Co17 1 0.25000000 0.03607078 0.43114325 1.0
Co Co18 1 0.75000000 0.53607078 0.06885675 1.0
Co Co19 1 0.75000000 0.96392922 0.56885675 1.0
Tc Tc20 1 0.25000000 0.71134350 0.98999718 1.0
Tc Tc21 1 0.25000000 0.78865650 0.48999718 1.0
Tc Tc22 1 0.75000000 0.28865650 0.01000282 1.0
Tc Tc23 1 0.75000000 0.21134350 0.51000282 1.0
P P24 1 0.25000000 0.42150984 0.11363196 1.0
P P25 1 0.25000000 0.07849016 0.61363196 1.0
P P26 1 0.75000000 0.57849016 0.88636804 1.0
P P27 1 0.75000000 0.92150984 0.38636804 1.0
P P28 1 0.25000000 0.26889968 0.86429098 1.0
P P29 1 0.25000000 0.23110032 0.36429098 1.0
P P30 1 0.75000000 0.73110032 0.13570902 1.0
P P31 1 0.75000000 0.76889968 0.63570902 1.0
P P32 1 0.25000000 0.59631343 0.39068772 1.0
P P33 1 0.25000000 0.90368657 0.89068772 1.0
P P34 1 0.75000000 0.40368657 0.60931228 1.0
P P35 1 0.75000000 0.09631343 0.10931228 1.0
