Basic Information
Formula
U2Co3Si
MP-ID
mp-1102105
Elements
3
Sites
12
Density
13.2205
g/cm³
Volume
171.06
ų
Cell a
5.1291
Å
Cell b
5.1291
Å
Cell c
7.5079
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 19.99 | 4.4420 | 43.7 | (1,0,-1,0) |
| 23.27 | 3.8230 | 29.5 | (1,0,-1,1) |
| 23.70 | 3.7540 | 5.6 | (0,0,0,2) |
| 31.19 | 2.8672 | 23.4 | (1,0,-1,2) |
| 34.99 | 2.5646 | 24.5 | (2,-1,-1,0) |
| 34.99 | 2.5646 | 48.9 | (1,1,-2,0) |
| 40.62 | 2.2210 | 15.7 | (2,0,-2,0) |
| 40.62 | 2.2210 | 7.8 | (0,2,-2,0) |
| 41.41 | 2.1804 | 100.0 | (1,0,-1,3) |
| 42.44 | 2.1298 | 52.9 | (2,0,-2,1) |
| 42.70 | 2.1176 | 67.9 | (2,-1,-1,2) |
| 52.96 | 1.7290 | 2.8 | (1,0,-1,4) |
| 54.67 | 1.6789 | 6.9 | (3,-1,-2,0) |
| 55.30 | 1.6612 | 12.3 | (2,0,-2,3) |
| 56.14 | 1.6384 | 6.3 | (3,-1,-2,1) |
| 60.40 | 1.5326 | 7.6 | (3,-1,-2,2) |
| 61.19 | 1.5147 | 1.8 | (1,1,-2,4) |
| 62.75 | 1.4807 | 14.5 | (3,0,-3,0) |
| 65.63 | 1.4225 | 9.8 | (1,0,-1,5) |
| 67.14 | 1.3942 | 49.4 | (3,-1,-2,3) |
| 68.07 | 1.3774 | 11.6 | (3,0,-3,2) |
| 68.07 | 1.3774 | 5.8 | (0,3,-3,2) |
| 73.91 | 1.2823 | 7.1 | (4,-2,-2,0) |
| 73.91 | 1.2823 | 14.3 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.46444
eV/atom
Energy/atom
-8.69917
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.7110
eV/atom
Volume/atom
14.25
ų
c/a Ratio
1.4638
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0519
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.012000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.630
Family
Co-based Alloy
Matrix Element
Co · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102105
Reference Citation
The crystal structure and related material properties of U2Co3Si were obtained from the Materials Project database (MP-ID: mp-1102105, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_U2Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12914200
_cell_length_b 5.12914176
_cell_length_c 7.50793500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000152
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Co3Si
_chemical_formula_sum 'U4 Co6 Si2'
_cell_volume 171.05688318
_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 0.33333300 0.66666700 0.42915100 1.0
U U1 1 0.66666700 0.33333300 0.57084900 1.0
U U2 1 0.66666700 0.33333300 0.92915100 1.0
U U3 1 0.33333300 0.66666700 0.07084900 1.0
Co Co4 1 0.83310000 0.16690000 0.25000000 1.0
Co Co5 1 0.83310000 0.66620000 0.25000000 1.0
Co Co6 1 0.33380000 0.16690000 0.25000000 1.0
Co Co7 1 0.16690000 0.83310000 0.75000000 1.0
Co Co8 1 0.16690000 0.33380000 0.75000000 1.0
Co Co9 1 0.66620000 0.83310000 0.75000000 1.0
Si Si10 1 0.00000000 0.00000000 0.50000000 1.0
Si Si11 1 0.00000000 0.00000000 0.00000000 1.0
