Basic Information
Formula
Tm2Co12P7
MP-ID
mp-979046
Elements
3
Sites
21
Density
8.5776
g/cm³
Volume
244.29
ų
Cell a
8.9026
Å
Cell b
8.9026
Å
Cell c
3.5591
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
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 |
|---|---|---|---|
| 11.48 | 7.7099 | 7.4 | (1,-1,0,0) |
| 11.48 | 7.7098 | 7.4 | (1,0,-1,0) |
| 11.48 | 7.7098 | 7.4 | (0,1,-1,0) |
| 19.95 | 4.4513 | 7.0 | (2,-1,-1,0) |
| 19.95 | 4.4513 | 7.0 | (1,-2,1,0) |
| 19.95 | 4.4512 | 7.0 | (1,1,-2,0) |
| 23.07 | 3.8550 | 3.2 | (2,-2,0,0) |
| 23.07 | 3.8549 | 3.2 | (2,0,-2,0) |
| 23.07 | 3.8549 | 3.2 | (0,2,-2,0) |
| 27.60 | 3.2314 | 16.4 | (1,-1,0,1) |
| 27.60 | 3.2314 | 16.4 | (1,0,-1,1) |
| 27.60 | 3.2314 | 16.4 | (0,1,-1,1) |
| 30.68 | 2.9141 | 3.3 | (3,-2,-1,0) |
| 30.68 | 2.9141 | 10.3 | (2,-3,1,0) |
| 30.68 | 2.9141 | 10.3 | (3,-1,-2,0) |
| 30.68 | 2.9140 | 3.3 | (1,-3,2,0) |
| 30.68 | 2.9140 | 3.3 | (2,1,-3,0) |
| 30.68 | 2.9140 | 10.2 | (1,2,-3,0) |
| 32.20 | 2.7798 | 2.1 | (2,-1,-1,1) |
| 32.20 | 2.7798 | 2.1 | (1,-2,1,1) |
| 32.20 | 2.7798 | 2.2 | (1,1,-2,1) |
| 34.29 | 2.6150 | 7.8 | (2,-2,0,1) |
| 34.29 | 2.6150 | 7.8 | (2,0,-2,1) |
| 34.29 | 2.6150 | 7.8 | (0,2,-2,1) |
Energy Properties
Formation Energy/atom
-0.79618
eV/atom
Energy/atom
-7.10448
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6570
eV/atom
Volume/atom
11.63
ų
c/a Ratio
0.3998
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.3357
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.025940
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9099
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5651
J/mol·K
Ω Parameter
1.1830
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.181%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2607
smaller = more stable mixing
VEC
8.048
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.244
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8282
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979046
Reference Citation
The crystal structure and related material properties of Tm2Co12P7 were obtained from the Materials Project database (MP-ID: mp-979046, 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_Tm2Co12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90263935
_cell_length_b 8.90256594
_cell_length_c 3.55911933
_cell_angle_alpha 90.00000301
_cell_angle_beta 89.99999705
_cell_angle_gamma 120.00124746
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Co12P7
_chemical_formula_sum 'Tm2 Co12 P7'
_cell_volume 244.28775633
_cell_formula_units_Z 1
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 0.66669870 0.33337246 0.00000000 1.0
Tm Tm1 1 -0.00002366 -0.00002334 0.49999936 1.0
Co Co2 1 0.76675302 0.72666538 -0.00000005 1.0
Co Co3 1 0.27333224 0.04015294 -0.00000014 1.0
Co Co4 1 0.95988128 0.23317363 -0.00000003 1.0
Co Co5 1 0.71548819 0.10073794 0.50000019 1.0
Co Co6 1 0.89923329 0.61474351 0.50000018 1.0
Co Co7 1 0.38526095 0.28450043 0.50000006 1.0
Co Co8 1 0.48724072 0.93979301 0.00000024 1.0
Co Co9 1 0.06020844 0.54741257 0.00000019 1.0
Co Co10 1 0.45255343 0.51279383 0.00000014 1.0
Co Co11 1 0.56357858 0.76726877 0.50000014 1.0
Co Co12 1 0.23276880 0.79632911 0.50000016 1.0
Co Co13 1 0.20371013 0.43640928 0.50000020 1.0
P P14 1 0.33334140 0.66668052 0.00000021 1.0
P P15 1 0.44624502 0.07158707 0.50000011 1.0
P P16 1 0.92845180 0.37467545 0.50000006 1.0
P P17 1 0.62532156 0.55375927 0.50000004 1.0
P P18 1 0.74272486 0.96244951 -0.00000037 1.0
P P19 1 0.03753680 0.78028092 -0.00000034 1.0
P P20 1 0.21969846 0.25723472 -0.00000034 1.0
