Basic Information
Formula
ThCoSi
MP-ID
mp-1025025
Elements
3
Sites
6
Density
9.2350
g/cm³
Volume
114.74
ų
Cell a
4.0955
Å
Cell b
4.0955
Å
Cell c
7.4284
Å
α Angle
106.00
°
β Angle
106.00
°
γ Angle
90.00
°
Space Group
I4_1md
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 22.66 | 3.9235 | 19.5 | (1,0,0) |
| 22.66 | 3.9235 | 19.5 | (0,1,0) |
| 26.05 | 3.4203 | 19.1 | (0,0,2) |
| 29.31 | 3.0471 | 27.5 | (1,0,1) |
| 29.31 | 3.0471 | 13.7 | (0,1,1) |
| 29.31 | 3.0471 | 13.7 | (0,1,-2) |
| 33.61 | 2.6668 | 100.0 | (1,1,0) |
| 39.61 | 2.2752 | 21.2 | (1,0,2) |
| 39.61 | 2.2752 | 21.2 | (0,1,2) |
| 44.23 | 2.0478 | 16.3 | (2,0,-1) |
| 44.23 | 2.0478 | 16.3 | (0,2,-1) |
| 50.26 | 1.8154 | 2.7 | (2,1,-1) |
| 50.26 | 1.8154 | 2.7 | (2,-1,-1) |
| 50.26 | 1.8154 | 5.3 | (1,2,-1) |
| 50.98 | 1.7915 | 6.9 | (1,1,2) |
| 50.98 | 1.7915 | 2.3 | (1,1,-4) |
| 51.83 | 1.7639 | 8.8 | (1,0,3) |
| 51.83 | 1.7639 | 8.8 | (0,1,3) |
| 52.05 | 1.7569 | 3.1 | (2,0,1) |
| 52.05 | 1.7569 | 3.1 | (2,0,-3) |
| 52.05 | 1.7569 | 3.1 | (0,2,1) |
| 52.05 | 1.7569 | 3.1 | (0,2,-3) |
| 53.59 | 1.7102 | 4.1 | (0,0,4) |
| 53.95 | 1.6996 | 10.3 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.62374
eV/atom
Energy/atom
-32.45149
eV/atom
Energy above Hull
0.0228
eV/atom
Uncorrected Energy
-32.4515
eV/atom
Volume/atom
19.12
ų
c/a Ratio
1.8138
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0025
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.333
Element Family
Actinide
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.0902
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.908%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2782
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.556
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025025
Reference Citation
The crystal structure and related material properties of ThCoSi were obtained from the Materials Project database (MP-ID: mp-1025025, 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_ThCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09551015
_cell_length_b 4.09549540
_cell_length_c 7.42839301
_cell_angle_alpha 106.00164157
_cell_angle_beta 106.00170078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCoSi
_chemical_formula_sum 'Th2 Co2 Si2'
_cell_volume 114.73915507
_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
Th Th0 1 0.57715411 0.57715411 0.15430622 1.0
Th Th1 1 0.82712124 0.32712124 0.65424148 1.0
Co Co2 1 0.17028432 0.17028432 0.34056865 1.0
Co Co3 1 0.42027207 0.92027207 0.84054315 1.0
Si Si4 1 0.99958838 0.99958838 0.99917676 1.0
Si Si5 1 0.24958287 0.74958287 0.49916474 1.0
