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UCoH4

Alexandria ALEX

Alex-ID: agm002340293 · Space group: Ama2 (#40)

Basic Information

Formula
UCoH4
Alex-ID
agm002340293
Elements
3
Sites
12
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
97.17
ų
Cell a
4.0056
Å
Cell b
4.3561
Å
Cell c
5.9182
Å
α angle
90.00
°
β angle
109.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCoH4
Co
2.00 · 16.7%
U
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-66.1144
eV
Raw total energy
-66.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
12.7139
Total magnetisation
2.6818
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

UCo3 U(CoH3)2 UH3

Computed at

2019-02-26 22:34:59

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: agm002340293).

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 agm002340293
data_agm002340293
_cell_length_a     4.00564
_cell_length_b     4.35610
_cell_length_c     5.91821
_cell_angle_alpha  89.99896
_cell_angle_beta   109.77788
_cell_angle_gamma  89.99961
_cell_volume       97.17498
_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
  Co1 Co 0.50451 0.29151 0.84859 1.00000
  Co2 Co 0.65587 0.79150 0.15138 1.00000
  U1 U 0.16373 0.29149 0.27151 1.00000
  U2 U 0.89223 0.79150 0.72849 1.00000
  H1 H 0.34385 0.03278 0.62546 1.00000
  H2 H 0.71837 0.53277 0.37452 1.00000
  H3 H 0.34384 0.55023 0.62544 1.00000
  H4 H 0.71838 0.05022 0.37452 1.00000
  H5 H 0.05615 0.79150 0.15316 1.00000
  H6 H 0.90302 0.29149 0.84687 1.00000
  H7 H 0.35002 0.04151 0.00000 1.00000
  H8 H 0.35002 0.54149 0.00001 1.00000
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