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UCo5H7

Alexandria ALEX

Alex-ID: agm006582811 · Space group: Pm (#6)

Basic Information

Formula
UCo5H7
Alex-ID
agm006582811
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
96.28
ų
Cell a
4.3405
Å
Cell b
4.2900
Å
Cell c
6.7702
Å
α angle
84.59
°
β angle
50.32
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCo5H7
U
1.00 · 7.7%
Co
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.1369
eV/atom
Corrected total energy
-71.3655
eV
Raw total energy
-71.3655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.9633
Total magnetisation
0.9133
μB

Additional Information

Prototype ID

AB5C7_185_spg1

Decomposition

Co2H U(CoH3)2 Co

Computed at

2024-02-29 00:58:15.908679

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: agm006582811).

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 agm006582811
data_agm006582811
_cell_length_a     4.34048
_cell_length_b     4.29002
_cell_length_c     6.77018
_cell_angle_alpha  84.58928
_cell_angle_beta   50.32368
_cell_angle_gamma  90.10584
_cell_volume       96.27846
_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 0.55830 0.93727 0.05842 1.00000
  Co1 Co 0.43407 0.02534 0.68167 1.00000
  Co2 Co 0.67994 0.54710 0.43453 1.00000
  Co3 Co 0.21242 0.20534 0.40192 1.00000
  Co4 Co 0.91703 0.67223 0.69800 1.00000
  Co5 Co 0.17577 0.48991 0.93975 1.00000
  H1 H 0.13226 0.86466 0.98401 1.00000
  H2 H 0.63309 0.33704 0.72946 1.00000
  H3 H 0.40428 0.85982 0.47145 1.00000
  H4 H 0.88317 0.86096 0.47061 1.00000
  H5 H 0.67813 0.43045 0.20139 1.00000
  H6 H 0.14775 0.43204 0.20295 1.00000
  H7 H 0.14378 0.33783 0.72584 1.00000
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