Basic Information
Formula
ThCoC2
MP-ID
mp-999088
Elements
3
Sites
4
Density
9.9501
g/cm³
Volume
52.57
ų
Cell a
3.8291
Å
Cell b
3.7870
Å
Cell c
3.7870
Å
α Angle
106.81
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 23.23 | 3.8291 | 15.1 | (1,0,0) |
| 24.56 | 3.6252 | 42.7 | (0,1,0) |
| 29.38 | 3.0404 | 24.1 | (0,1,-1) |
| 34.06 | 2.6325 | 100.0 | (1,1,0) |
| 37.78 | 2.3811 | 25.7 | (1,1,-1) |
| 39.93 | 2.2577 | 16.3 | (0,1,1) |
| 46.71 | 1.9448 | 7.9 | (1,1,1) |
| 47.49 | 1.9145 | 11.9 | (2,0,0) |
| 49.28 | 1.8492 | 16.1 | (0,2,-1) |
| 50.34 | 1.8126 | 13.9 | (0,2,0) |
| 54.18 | 1.6930 | 11.0 | (2,1,0) |
| 55.16 | 1.6652 | 13.7 | (1,2,-1) |
| 56.14 | 1.6383 | 14.5 | (1,2,0) |
| 56.83 | 1.6201 | 8.2 | (2,1,-1) |
| 60.94 | 1.5202 | 2.1 | (0,2,-2) |
| 63.69 | 1.4611 | 4.0 | (0,2,1) |
| 63.73 | 1.4602 | 8.3 | (2,1,1) |
| 66.13 | 1.4129 | 7.4 | (1,2,-2) |
| 68.77 | 1.3651 | 12.7 | (1,2,1) |
| 70.85 | 1.3301 | 10.9 | (2,2,-1) |
| 71.70 | 1.3163 | 9.7 | (2,2,0) |
| 75.38 | 1.2610 | 2.1 | (0,3,-1) |
| 79.28 | 1.2084 | 3.4 | (0,3,0) |
| 79.64 | 1.2039 | 8.8 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.33821
eV/atom
Energy/atom
-26.98920
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.9892
eV/atom
Volume/atom
13.14
ų
c/a Ratio
0.9890
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
180.213
GPa
GVRH
93.646
GPa
Young's Modulus E
239.460
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.924
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.303
Lame λ
117.782
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 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
1.1864
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.006%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5220
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.000
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-999088
Reference Citation
The crystal structure and related material properties of ThCoC2 were obtained from the Materials Project database (MP-ID: mp-999088, 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_ThCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82905657
_cell_length_b 3.78698305
_cell_length_c 3.78698305
_cell_angle_alpha 106.80655575
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCoC2
_chemical_formula_sum 'Th1 Co1 C2'
_cell_volume 52.56787284
_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
Th Th0 1 0.00000000 0.99864520 0.00135480 1.0
Co Co1 1 0.50000000 0.39379574 0.60620426 1.0
C C2 1 0.50000000 0.85273442 0.46017537 1.0
C C3 1 0.50000000 0.53982463 0.14726558 1.0
