Tm3Co8P6W
高熵材料 HEAMP-ID: mp-3293669 · Space group: Pmmn (#59)
Basic Information
Formula
Tm3Co8P6W
MP-ID
mp-3293669
Elements
4
Sites
36
Density
9.6861
g/cm³
Volume
462.17
ų
Cell a
3.6627
Å
Cell b
10.4376
Å
Cell c
12.0894
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 |
|---|---|---|---|
| 7.31 | 12.0894 | 4.7 | (0,0,1) |
| 11.20 | 7.9005 | 1.2 | (0,1,1) |
| 14.65 | 6.0447 | 1.7 | (0,0,2) |
| 16.95 | 5.2308 | 3.5 | (0,1,2) |
| 16.99 | 5.2188 | 1.9 | (0,2,0) |
| 22.06 | 4.0298 | 9.6 | (0,0,3) |
| 22.51 | 3.9502 | 4.2 | (0,2,2) |
| 25.41 | 3.5053 | 16.2 | (1,0,1) |
| 26.66 | 3.3435 | 11.7 | (0,3,1) |
| 26.83 | 3.3230 | 8.3 | (1,1,1) |
| 27.97 | 3.1896 | 1.3 | (0,2,3) |
| 28.49 | 3.1325 | 7.9 | (1,0,2) |
| 29.56 | 3.0224 | 3.3 | (0,0,4) |
| 29.63 | 3.0154 | 18.1 | (0,3,2) |
| 29.78 | 3.0003 | 1.4 | (1,1,2) |
| 30.73 | 2.9099 | 1.5 | (1,2,1) |
| 34.04 | 2.6335 | 6.8 | (0,3,3) |
| 34.18 | 2.6234 | 1.5 | (1,1,3) |
| 34.37 | 2.6094 | 4.0 | (0,4,0) |
| 35.18 | 2.5507 | 1.7 | (0,4,1) |
| 35.59 | 2.5225 | 5.9 | (1,3,0) |
| 36.38 | 2.4694 | 14.5 | (1,3,1) |
| 37.19 | 2.4179 | 3.0 | (0,0,5) |
| 37.39 | 2.4054 | 10.0 | (1,2,3) |
Energy Properties
Formation Energy/atom
-0.91562
eV/atom
Energy/atom
-18.50547
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5055
eV/atom
Volume/atom
12.84
ų
c/a Ratio
3.3007
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6452
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.001400
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1858
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8589
J/mol·K
Ω Parameter
1.9463
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.069%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3322
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
7.091
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293669
Reference Citation
The crystal structure and related material properties of Tm3Co8P6W were obtained from the Materials Project database (MP-ID: mp-3293669, 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_Tm3Co8P6W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66267532
_cell_length_b 10.43757225
_cell_length_c 12.08939852
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Co8P6W
_chemical_formula_sum 'Tm6 Co16 P12 W2'
_cell_volume 462.17091385
_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 0.00000000 0.50000000 0.52553771 1.0
Tm Tm1 1 0.50000000 0.00000000 0.47446229 1.0
Tm Tm2 1 0.50000000 0.81971647 0.20541665 1.0
Tm Tm3 1 0.50000000 0.18028353 0.20541665 1.0
Tm Tm4 1 0.00000000 0.68028353 0.79458335 1.0
Tm Tm5 1 0.00000000 0.31971647 0.79458335 1.0
Co Co6 1 0.50000000 0.50000000 0.70088512 1.0
Co Co7 1 0.00000000 0.00000000 0.29911488 1.0
Co Co8 1 0.00000000 0.50000000 0.98674625 1.0
Co Co9 1 0.50000000 0.00000000 0.01325375 1.0
Co Co10 1 0.50000000 0.33283143 0.99020885 1.0
Co Co11 1 0.50000000 0.66716857 0.99020885 1.0
Co Co12 1 0.00000000 0.16716857 0.00979115 1.0
Co Co13 1 0.00000000 0.83283143 0.00979115 1.0
Co Co14 1 0.50000000 0.29594580 0.43184801 1.0
Co Co15 1 0.50000000 0.70405420 0.43184801 1.0
Co Co16 1 0.00000000 0.20405420 0.56815199 1.0
Co Co17 1 0.00000000 0.79594580 0.56815199 1.0
Co Co18 1 0.50000000 0.87738540 0.70699952 1.0
Co Co19 1 0.50000000 0.12261460 0.70699952 1.0
Co Co20 1 0.00000000 0.62261460 0.29300048 1.0
Co Co21 1 0.00000000 0.37738540 0.29300048 1.0
P P22 1 0.50000000 0.50000000 0.87940062 1.0
P P23 1 0.00000000 0.00000000 0.12059938 1.0
P P24 1 0.50000000 0.50000000 0.35166594 1.0
P P25 1 0.00000000 0.00000000 0.64833406 1.0
P P26 1 0.50000000 0.31245997 0.61634687 1.0
P P27 1 0.50000000 0.68754003 0.61634687 1.0
P P28 1 0.00000000 0.18754003 0.38365313 1.0
P P29 1 0.00000000 0.81245997 0.38365313 1.0
P P30 1 0.50000000 0.84317227 0.89198967 1.0
P P31 1 0.50000000 0.15682773 0.89198967 1.0
P P32 1 0.00000000 0.65682773 0.10801033 1.0
P P33 1 0.00000000 0.34317227 0.10801033 1.0
W W34 1 0.50000000 0.50000000 0.15709575 1.0
W W35 1 0.00000000 0.00000000 0.84290425 1.0
