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U(CoH2)4

Alexandria ALEX

Alex-ID: agm007343136 · Space group: P1 (#1)

Basic Information

Formula
U(CoH2)4
Alex-ID
agm007343136
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.04
ų
Cell a
5.0936
Å
Cell b
4.8610
Å
Cell c
5.1144
Å
α angle
114.34
°
β angle
105.17
°
γ angle
104.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(CoH2)4
U
1.00 · 7.7%
Co
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-66.3916
eV
Raw total energy
-66.3916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.6098
Total magnetisation
0.2558
μB

Additional Information

Prototype ID

AB4C8_161_spg1

Decomposition

CoH U(CoH3)2

Computed at

2024-03-16 02:30:31.410525

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: agm007343136).

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 agm007343136
data_agm007343136
_cell_length_a     5.09360
_cell_length_b     4.86097
_cell_length_c     5.11440
_cell_angle_alpha  114.34107
_cell_angle_beta   105.17258
_cell_angle_gamma  104.13186
_cell_volume       102.04103
_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 0.57138 0.00354 0.32756 1.00000
  Co1 Co 0.98477 0.00831 0.99133 1.00000
  Co2 Co 0.48628 0.46480 0.05029 1.00000
  Co3 Co 0.49092 0.45415 0.54215 1.00000
  Co4 Co 0.03375 0.97859 0.50493 1.00000
  H1 H 0.24778 0.38310 0.69793 1.00000
  H2 H 0.75184 0.60970 0.42075 1.00000
  H3 H 0.95733 0.19398 0.80685 1.00000
  H4 H 0.72343 0.62514 0.90009 1.00000
  H5 H 0.07759 0.81047 0.18176 1.00000
  H6 H 0.19712 0.89724 0.82291 1.00000
  H7 H 0.74405 0.16322 0.02892 1.00000
  H8 H 0.23376 0.40775 0.22451 1.00000
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