Basic Information
Formula
Tm6GaCo2
MP-ID
mp-971844
Elements
3
Sites
18
Density
9.7883
g/cm³
Volume
407.56
ų
Cell a
8.0943
Å
Cell b
8.0943
Å
Cell c
8.0943
Å
α Angle
111.91
°
β Angle
109.30
°
γ Angle
107.23
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 13.43 | 6.5910 | 1.3 | (0,1,0) |
| 13.43 | 6.5910 | 1.3 | (1,0,-1) |
| 13.60 | 6.5129 | 5.0 | (0,0,1) |
| 13.60 | 6.5129 | 5.0 | (1,-1,0) |
| 26.59 | 3.3525 | 1.7 | (2,0,0) |
| 26.59 | 3.3525 | 1.7 | (0,2,-2) |
| 27.06 | 3.2955 | 25.9 | (0,2,0) |
| 27.06 | 3.2955 | 25.9 | (2,0,-2) |
| 27.39 | 3.2564 | 7.4 | (0,0,2) |
| 27.39 | 3.2564 | 7.4 | (2,-2,0) |
| 29.49 | 3.0290 | 23.3 | (2,1,-1) |
| 29.49 | 3.0290 | 23.3 | (1,2,-2) |
| 29.60 | 3.0183 | 4.5 | (1,2,-1) |
| 29.60 | 3.0183 | 4.5 | (2,1,-2) |
| 30.10 | 2.9690 | 23.1 | (2,-1,1) |
| 30.10 | 2.9690 | 23.1 | (1,-2,2) |
| 30.28 | 2.9518 | 10.9 | (1,-1,2) |
| 30.28 | 2.9518 | 10.9 | (2,-2,1) |
| 31.11 | 2.8750 | 31.0 | (1,-1,-2) |
| 31.11 | 2.8750 | 31.0 | (2,-2,-1) |
| 33.24 | 2.6951 | 50.0 | (1,1,1) |
| 33.24 | 2.6951 | 100.0 | (3,-1,-1) |
| 33.24 | 2.6951 | 50.0 | (1,-3,1) |
| 35.65 | 2.5182 | 20.5 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.31005
eV/atom
Energy/atom
-5.22004
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9153
eV/atom
Volume/atom
22.64
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
85.2588
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.902%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2866
smaller = more stable mixing
VEC
11.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.136
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971844
Reference Citation
The crystal structure and related material properties of Tm6GaCo2 were obtained from the Materials Project database (MP-ID: mp-971844, 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_Tm6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09430126
_cell_length_b 8.09429778
_cell_length_c 8.09429997
_cell_angle_alpha 111.91392288
_cell_angle_beta 109.30201990
_cell_angle_gamma 107.23161668
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm6GaCo2
_chemical_formula_sum 'Tm12 Ga2 Co4'
_cell_volume 407.55512779
_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 0.56403393 0.26200105 0.30203343 1.0
Tm Tm1 1 0.18087858 0.21903458 0.39991369 1.0
Tm Tm2 1 0.18087774 0.78096482 0.96184372 1.0
Tm Tm3 1 0.67305046 0.48487912 0.81182899 1.0
Tm Tm4 1 0.67304971 0.86122152 0.18817144 1.0
Tm Tm5 1 0.95996746 0.26200012 0.69796719 1.0
Tm Tm6 1 0.04002841 0.73799560 0.30203342 1.0
Tm Tm7 1 0.32695242 0.13877783 0.81182587 1.0
Tm Tm8 1 0.32695235 0.51512619 0.18817428 1.0
Tm Tm9 1 0.81912126 0.21903483 0.03815710 1.0
Tm Tm10 1 0.81912064 0.78096473 0.60008659 1.0
Tm Tm11 1 0.43596235 0.73799601 0.69796623 1.0
Ga Ga12 1 0.99999869 0.49999866 0.50000053 1.0
Ga Ga13 1 0.49999926 0.99999888 0.49999972 1.0
Co Co14 1 0.88529738 0.88529615 0.00000213 1.0
Co Co15 1 0.33873691 0.49999723 0.83873740 1.0
Co Co16 1 0.66125862 0.49999764 0.16125909 1.0
Co Co17 1 0.11471283 0.11471505 0.99999918 1.0
