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HEAS Data Platform · Materials Science Database

U2Co3Si4Rh

Alexandria ALEX

Alex-ID: agm004522862 · Space group: P-4m2 (#115)

Basic Information

Formula
U2Co3Si4Rh
Alex-ID
agm004522862
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
147.64
ų
Cell a
3.9213
Å
Cell b
3.9213
Å
Cell c
9.6015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Co3Si4Rh
U
2.00 · 20.0%
Co
3.00 · 30.0%
Si
4.00 · 40.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.6460
eV/atom
Corrected total energy
-79.4512
eV
Raw total energy
-79.4512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3911
Total magnetisation
1.4350
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

U(SiRh)2 U(CoSi)2

Computed at

2022-06-21 21:33:07.175673

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004522862).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004522862
data_agm004522862
_cell_length_a     3.92133
_cell_length_b     3.92133
_cell_length_c     9.60149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.64023
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.50000 0.00000 0.24149 1.00000
  U2 U 0.00000 0.50000 0.75851 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.87235 1.00000
  Co3 Co 0.00000 0.50000 0.12765 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.63793 1.00000
  Si4 Si 0.00000 0.50000 0.36207 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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