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UHC

Alexandria ALEX

Alex-ID: agm005688382 · Space group: C2/m (#12)

Basic Information

Formula
UHC
Alex-ID
agm005688382
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.51
ų
Cell a
3.4732
Å
Cell b
3.9359
Å
Cell c
6.0029
Å
α angle
93.04
°
β angle
90.00
°
γ angle
116.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UHC
U
2.00 · 33.3%
H
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.2015
eV/atom
Corrected total energy
-48.7128
eV
Raw total energy
-48.7128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.7452
Total magnetisation
3.1133
μB

Additional Information

Prototype ID

ABC_7590_spg12

Decomposition

U2C H4C UC

Computed at

2023-06-17 14:14:22.146315

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: agm005688382).

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 agm005688382
data_agm005688382
_cell_length_a     3.47323
_cell_length_b     3.93593
_cell_length_c     6.00294
_cell_angle_alpha  93.03820
_cell_angle_beta   90.00000
_cell_angle_gamma  116.18182
_cell_volume       73.51413
_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 0.64367 0.28735 0.23413 1.00000
  U2 U 0.35633 0.71265 0.76587 1.00000
  H1 H 0.32787 0.65575 0.38233 1.00000
  H2 H 0.67213 0.34425 0.61767 1.00000
  C1 C 0.92016 0.84032 0.06557 1.00000
  C2 C 0.07984 0.15968 0.93443 1.00000
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