Basic Information
Formula
TmFeGe2
MP-ID
mp-971806
Elements
3
Sites
8
Density
8.6661
g/cm³
Volume
141.82
ų
Cell a
8.6120
Å
Cell b
8.6120
Å
Cell c
4.1651
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
152.67
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 10.57 | 8.3683 | 2.0 | (1,-1,0) |
| 21.23 | 4.1841 | 4.2 | (2,-2,0) |
| 22.49 | 3.9536 | 1.8 | (1,0,0) |
| 23.86 | 3.7288 | 11.7 | (1,-1,1) |
| 27.13 | 3.2874 | 6.4 | (2,-1,0) |
| 30.28 | 2.9519 | 2.5 | (2,-2,1) |
| 31.19 | 2.8675 | 21.1 | (1,0,1) |
| 32.09 | 2.7894 | 6.5 | (3,-3,0) |
| 34.70 | 2.5850 | 36.4 | (3,-2,0) |
| 34.77 | 2.5805 | 100.0 | (2,-1,1) |
| 38.86 | 2.3177 | 28.9 | (3,-3,1) |
| 41.10 | 2.1964 | 6.7 | (3,-2,1) |
| 43.25 | 2.0921 | 1.8 | (4,-4,0) |
| 43.45 | 2.0825 | 27.1 | (0,0,2) |
| 43.92 | 2.0614 | 1.1 | (4,-3,0) |
| 44.54 | 2.0344 | 25.2 | (1,1,0) |
| 48.71 | 1.8695 | 12.1 | (4,-4,1) |
| 51.15 | 1.7859 | 3.3 | (2,0,1) |
| 51.98 | 1.7592 | 2.3 | (2,-1,2) |
| 54.23 | 1.6913 | 13.6 | (5,-4,0) |
| 55.03 | 1.6688 | 2.9 | (3,-3,2) |
| 55.94 | 1.6437 | 2.8 | (4,-2,0) |
| 56.77 | 1.6217 | 17.4 | (3,-2,2) |
| 58.94 | 1.5671 | 2.0 | (5,-4,1) |
Energy Properties
Formation Energy/atom
-0.42180
eV/atom
Energy/atom
-5.97145
eV/atom
Energy above Hull
0.0884
eV/atom
Uncorrected Energy
-5.9715
eV/atom
Volume/atom
17.73
ų
c/a Ratio
0.4836
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
3.0796
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.615%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3119
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.247
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971806
Reference Citation
The crystal structure and related material properties of TmFeGe2 were obtained from the Materials Project database (MP-ID: mp-971806, 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_TmFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61201714
_cell_length_b 8.61201714
_cell_length_c 4.16508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.67196757
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFeGe2
_chemical_formula_sum 'Tm2 Fe2 Ge4'
_cell_volume 141.81623172
_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 0.89041200 0.10958800 0.75000000 1.0
Tm Tm1 1 0.10958800 0.89041200 0.25000000 1.0
Fe Fe2 1 0.67890300 0.32109700 0.75000000 1.0
Fe Fe3 1 0.32109700 0.67890300 0.25000000 1.0
Ge Ge4 1 0.54428600 0.45571400 0.75000000 1.0
Ge Ge5 1 0.45571400 0.54428600 0.25000000 1.0
Ge Ge6 1 0.25233600 0.74766400 0.75000000 1.0
Ge Ge7 1 0.74766400 0.25233600 0.25000000 1.0
