Basic Information
Formula
UCoSi
MP-ID
mp-907952
Elements
3
Sites
6
Density
10.7933
g/cm³
Volume
100.02
ų
Cell a
4.0914
Å
Cell b
4.0914
Å
Cell c
7.0277
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
121.77
°
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 |
|---|---|---|---|
| 24.91 | 3.5744 | 30.0 | (1,-1,0,0) |
| 25.35 | 3.5138 | 14.4 | (0,0,0,2) |
| 25.61 | 3.4785 | 49.7 | (1,0,-1,0) |
| 28.01 | 3.1860 | 1.6 | (1,-1,0,1) |
| 28.63 | 3.1175 | 1.6 | (1,0,-1,1) |
| 35.84 | 2.5058 | 47.8 | (1,-1,0,2) |
| 36.34 | 2.4721 | 100.0 | (1,0,-1,2) |
| 44.30 | 2.0447 | 37.5 | (2,-1,-1,0) |
| 45.57 | 1.9908 | 17.5 | (1,1,-2,0) |
| 51.11 | 1.7872 | 3.8 | (2,-2,0,0) |
| 51.73 | 1.7673 | 10.0 | (2,-1,-1,2) |
| 52.05 | 1.7569 | 11.9 | (0,0,0,4) |
| 52.62 | 1.7392 | 8.5 | (2,0,-2,0) |
| 52.86 | 1.7321 | 4.6 | (1,1,-2,2) |
| 57.89 | 1.5930 | 14.0 | (2,-2,0,2) |
| 58.54 | 1.5767 | 6.3 | (1,-1,0,4) |
| 58.89 | 1.5682 | 11.1 | (1,0,-1,4) |
| 59.28 | 1.5588 | 22.8 | (2,0,-2,2) |
| 69.91 | 1.3456 | 4.3 | (3,-2,-1,0) |
| 70.69 | 1.3326 | 19.1 | (2,-1,-1,4) |
| 70.86 | 1.3299 | 3.1 | (3,-1,-2,0) |
| 71.64 | 1.3173 | 9.3 | (1,1,-2,4) |
| 72.43 | 1.3049 | 3.2 | (2,1,-3,0) |
| 75.68 | 1.2566 | 10.6 | (3,-2,-1,2) |
Energy Properties
Formation Energy/atom
-0.37078
eV/atom
Energy/atom
-8.32083
eV/atom
Energy above Hull
0.0869
eV/atom
Uncorrected Energy
-8.3445
eV/atom
Volume/atom
16.67
ų
c/a Ratio
1.7177
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0466
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000470
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
U · 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
0.9513
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.464%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2406
smaller = more stable mixing
VEC
6.500
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-907952
Reference Citation
The crystal structure and related material properties of UCoSi were obtained from the Materials Project database (MP-ID: mp-907952, 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_UCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09139314
_cell_length_b 4.09139314
_cell_length_c 7.02765400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.76708553
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCoSi
_chemical_formula_sum 'U2 Co2 Si2'
_cell_volume 100.01646064
_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
U U0 1 0.00000000 0.00000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
Co Co2 1 0.65293600 0.34706400 0.25000000 1.0
Co Co3 1 0.34706400 0.65293600 0.75000000 1.0
Si Si4 1 0.67359400 0.32640600 0.75000000 1.0
Si Si5 1 0.32640600 0.67359400 0.25000000 1.0
