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U2CoH7

Alexandria ALEX

Alex-ID: agm006207243 · Space group: R-3m (#166)

Basic Information

Formula
U2CoH7
Alex-ID
agm006207243
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.32
ų
Cell a
4.7900
Å
Cell b
4.7899
Å
Cell c
6.7424
Å
α angle
110.64
°
β angle
69.29
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2CoH7
H
7.00 · 70.0%
U
2.00 · 20.0%
Co
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-53.4091
eV
Raw total energy
-53.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
9.6595
Total magnetisation
6.8938
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

UCo3 U(CoH3)2 UH3

Computed at

2023-12-18 05:46:50

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: agm006207243).

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 agm006207243
data_agm006207243
_cell_length_a     4.79001
_cell_length_b     4.78990
_cell_length_c     6.74244
_cell_angle_alpha  110.64497
_cell_angle_beta   69.28633
_cell_angle_gamma  120.00464
_cell_volume       122.32183
_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
  H1 H 0.09282 0.74281 0.14527 1.00000
  H2 H 0.85370 0.96880 0.84835 1.00000
  H3 H 0.36065 0.47575 0.84831 1.00000
  H4 H 0.09270 0.23590 0.14538 1.00000
  H5 H 0.47313 0.85518 0.49683 1.00000
  H6 H 0.58587 0.23584 0.14531 1.00000
  H7 H 0.85376 0.47571 0.84828 1.00000
  U1 U 0.35821 0.97133 0.84176 1.00000
  U2 U 0.58829 0.74028 0.15188 1.00000
  Co1 Co 0.97328 0.35579 0.99678 1.00000
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