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Ho2UC3

Alexandria ALEX

Alex-ID: agm005652505 · Space group: C2/m (#12)

Basic Information

Formula
Ho2UC3
Alex-ID
agm005652505
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.72
ų
Cell a
6.1830
Å
Cell b
6.1830
Å
Cell c
6.1180
Å
α angle
99.70
°
β angle
99.70
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2UC3
Ho
4.00 · 33.3%
U
2.00 · 16.7%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.3110
eV/atom
Corrected total energy
-99.9661
eV
Raw total energy
-99.9661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
2.6697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ho3C4 Ho(UC)2

Computed at

2023-08-07 08:40:44.187339

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: agm005652505).

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 agm005652505
data_agm005652505
_cell_length_a     6.18301
_cell_length_b     6.18301
_cell_length_c     6.11802
_cell_angle_alpha  99.69626
_cell_angle_beta   99.69625
_cell_angle_gamma  119.99652
_cell_volume       190.72496
_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
  Ho1 Ho 0.83334 0.16666 0.50000 1.00000
  Ho2 Ho 0.33333 0.66667 0.00000 1.00000
  Ho3 Ho 0.16790 0.83210 0.50000 1.00000
  Ho4 Ho 0.49878 0.50122 0.50000 1.00000
  U1 U 0.00042 0.99958 1.00000 1.00000
  U2 U 0.66625 0.33375 0.00000 1.00000
  C1 C 0.61267 0.94600 0.77241 1.00000
  C2 C 0.05400 0.38733 0.22759 1.00000
  C3 C 0.90281 0.59269 0.77738 1.00000
  C4 C 0.25936 0.23614 0.77738 1.00000
  C5 C 0.40731 0.09719 0.22262 1.00000
  C6 C 0.76386 0.74064 0.22262 1.00000
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