Basic Information
Formula
Tm6FeSb2
MP-ID
mp-11204
Elements
3
Sites
9
Density
9.3834
g/cm³
Volume
232.35
ų
Cell a
8.0701
Å
Cell b
8.0699
Å
Cell c
4.1197
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 21.57 | 4.1197 | 4.0 | (0,0,0,1) |
| 22.03 | 4.0351 | 1.5 | (2,-1,-1,0) |
| 25.09 | 3.5490 | 2.0 | (1,0,-1,1) |
| 25.09 | 3.5490 | 4.1 | (1,-1,0,1) |
| 31.02 | 2.8827 | 100.0 | (2,-1,-1,1) |
| 31.02 | 2.8826 | 50.0 | (1,-2,1,1) |
| 33.63 | 2.6649 | 27.7 | (2,0,-2,1) |
| 33.63 | 2.6649 | 55.3 | (2,-2,0,1) |
| 33.94 | 2.6416 | 15.3 | (3,-1,-2,0) |
| 33.94 | 2.6416 | 15.3 | (2,1,-3,0) |
| 33.94 | 2.6415 | 15.3 | (3,-2,-1,0) |
| 33.94 | 2.6415 | 15.3 | (1,2,-3,0) |
| 33.94 | 2.6415 | 30.6 | (2,-3,1,0) |
| 38.65 | 2.3297 | 12.3 | (3,0,-3,0) |
| 38.65 | 2.3296 | 12.3 | (3,-3,0,0) |
| 38.65 | 2.3296 | 12.3 | (0,3,-3,0) |
| 40.57 | 2.2237 | 13.0 | (3,-1,-2,1) |
| 40.57 | 2.2237 | 6.5 | (3,-2,-1,1) |
| 40.57 | 2.2237 | 6.5 | (1,2,-3,1) |
| 40.57 | 2.2237 | 13.0 | (2,-3,1,1) |
| 43.96 | 2.0598 | 31.4 | (0,0,0,2) |
| 44.93 | 2.0175 | 4.4 | (4,-2,-2,0) |
| 44.93 | 2.0175 | 2.2 | (2,-4,2,0) |
| 46.87 | 1.9384 | 3.1 | (4,-1,-3,0) |
Energy Properties
Formation Energy/atom
-0.59182
eV/atom
Energy/atom
-5.43883
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3471
eV/atom
Volume/atom
25.82
ų
c/a Ratio
0.5105
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7542
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.003250
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
11.5312
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.984%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3477
smaller = more stable mixing
VEC
10.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.988
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-11204
Reference Citation
The crystal structure and related material properties of Tm6FeSb2 were obtained from the Materials Project database (MP-ID: mp-11204, 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_Tm6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07009252
_cell_length_b 8.06990789
_cell_length_c 4.11968867
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99925135
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm6FeSb2
_chemical_formula_sum 'Tm6 Fe1 Sb2'
_cell_volume 232.35145514
_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 0.23681858 0.00000322 -0.00000000 1.0
Tm Tm1 1 0.76318142 0.76318464 -0.00000000 1.0
Tm Tm2 1 -0.00000000 0.23681064 -0.00000000 1.0
Tm Tm3 1 0.00000000 0.60407723 0.50000000 1.0
Tm Tm4 1 0.39593789 0.39593922 0.50000000 1.0
Tm Tm5 1 0.60406211 0.00000133 0.50000000 1.0
Fe Fe6 1 0.00000000 -0.00002462 0.50000000 1.0
Sb Sb7 1 0.33333986 0.66667410 -0.00000000 1.0
Sb Sb8 1 0.66666014 0.33333325 -0.00000000 1.0
