Basic Information
Formula
TmCoSi2
MP-ID
mp-1025408
Elements
3
Sites
8
Density
7.4409
g/cm³
Volume
126.77
ų
Cell a
3.9537
Å
Cell b
3.9595
Å
Cell c
8.3366
Å
α Angle
76.26
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 21.95 | 4.0491 | 36.6 | (0,0,2) |
| 23.12 | 3.8462 | 24.6 | (0,1,1) |
| 25.06 | 3.5529 | 35.9 | (1,0,1) |
| 27.94 | 3.1929 | 2.7 | (0,1,2) |
| 31.63 | 2.8288 | 24.3 | (1,0,2) |
| 32.48 | 2.7569 | 74.0 | (1,1,1) |
| 33.19 | 2.6994 | 5.4 | (0,0,3) |
| 35.82 | 2.5072 | 70.6 | (0,1,3) |
| 36.16 | 2.4840 | 100.0 | (1,1,2) |
| 40.46 | 2.2293 | 35.4 | (1,0,3) |
| 42.70 | 2.1173 | 10.5 | (1,1,3) |
| 44.77 | 2.0245 | 1.6 | (0,0,4) |
| 45.83 | 1.9798 | 29.8 | (0,2,1) |
| 45.91 | 1.9769 | 29.7 | (2,0,0) |
| 50.66 | 1.8020 | 18.7 | (1,0,4) |
| 51.24 | 1.7830 | 3.1 | (1,1,4) |
| 51.37 | 1.7786 | 8.1 | (0,2,3) |
| 51.44 | 1.7764 | 8.0 | (2,0,2) |
| 52.01 | 1.7582 | 6.3 | (2,1,1) |
| 52.95 | 1.7294 | 10.2 | (1,2,2) |
| 56.14 | 1.6383 | 21.4 | (0,1,5) |
| 56.76 | 1.6220 | 9.0 | (1,2,3) |
| 56.85 | 1.6196 | 2.4 | (0,0,5) |
| 57.75 | 1.5964 | 2.4 | (0,2,4) |
Energy Properties
Formation Energy/atom
-0.72826
eV/atom
Energy/atom
-6.34490
eV/atom
Energy above Hull
0.0041
eV/atom
Uncorrected Energy
-6.3804
eV/atom
Volume/atom
15.85
ų
c/a Ratio
2.1086
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
123.961
GPa
GVRH
57.852
GPa
Young's Modulus E
150.191
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.143
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.306
Lame λ
85.393
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
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
0.8595
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2787
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025408
Reference Citation
The crystal structure and related material properties of TmCoSi2 were obtained from the Materials Project database (MP-ID: mp-1025408, 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_TmCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95369600
_cell_length_b 3.95951200
_cell_length_c 8.33661851
_cell_angle_alpha 76.26231545
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCoSi2
_chemical_formula_sum 'Tm2 Co2 Si4'
_cell_volume 126.77391304
_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 0.25000000 0.60691300 0.78617400 1.0
Tm Tm1 1 0.75000000 0.39308700 0.21382600 1.0
Co Co2 1 0.25000000 0.82198500 0.35603000 1.0
Co Co3 1 0.75000000 0.17801500 0.64397000 1.0
Si Si4 1 0.25000000 0.95823000 0.08354000 1.0
Si Si5 1 0.75000000 0.04177000 0.91646000 1.0
Si Si6 1 0.25000000 0.24968000 0.50064000 1.0
Si Si7 1 0.75000000 0.75032000 0.49936000 1.0
