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UCo5H7

Alexandria ALEX

Alex-ID: agm007348956 · Space group: P1 (#1)

Basic Information

Formula
UCo5H7
Alex-ID
agm007348956
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.68
ų
Cell a
4.8283
Å
Cell b
4.8503
Å
Cell c
4.8422
Å
α angle
117.08
°
β angle
98.85
°
γ angle
93.38
°

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
0.0967
eV/atom
Formation energy
-0.0822
eV/atom
Corrected total energy
-70.6537
eV
Raw total energy
-70.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
7.6607
Total magnetisation
1.0020
μB

Additional Information

Prototype ID

AB5C7_321_spg1

Decomposition

Co2H U(CoH3)2 Co

Computed at

2024-03-16 01:35:03.034852

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: agm007348956).

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 agm007348956
data_agm007348956
_cell_length_a     4.82826
_cell_length_b     4.85031
_cell_length_c     4.84222
_cell_angle_alpha  117.08402
_cell_angle_beta   98.84936
_cell_angle_gamma  93.38452
_cell_volume       98.68111
_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 0.01677 0.82379 0.93586 1.00000
  Co1 Co 0.46334 0.54699 0.96874 1.00000
  Co2 Co 0.11620 0.36320 0.22166 1.00000
  Co3 Co 0.94147 0.28790 0.66150 1.00000
  Co4 Co 0.41345 0.98070 0.53108 1.00000
  Co5 Co 0.58536 0.11369 0.12180 1.00000
  H1 H 0.09333 0.79998 0.43453 1.00000
  H2 H 0.82883 0.40822 0.38967 1.00000
  H3 H 0.67903 0.23428 0.84419 1.00000
  H4 H 0.46311 0.47675 0.27210 1.00000
  H5 H 0.47026 0.78928 0.77728 1.00000
  H6 H 0.65927 0.87702 0.28769 1.00000
  H7 H 0.26957 0.29819 0.55389 1.00000
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