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Ho2US5

Alexandria ALEX

Alex-ID: agm005896091 · Space group: Fmmm (#69)

Basic Information

Formula
Ho2US5
Alex-ID
agm005896091
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
175.41
ų
Cell a
5.3712
Å
Cell b
5.2143
Å
Cell c
7.7845
Å
α angle
79.76
°
β angle
69.82
°
γ angle
59.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2US5
Ho
2.00 · 25.0%
U
1.00 · 12.5%
S
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3482
eV/atom
Formation energy
-1.8987
eV/atom
Corrected total energy
-56.2722
eV
Raw total energy
-52.9549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
3.4326
Total magnetisation
1.7878
μB

Additional Information

Prototype ID

AB2C5_1151_spg69

Decomposition

US2 Ho2S3

Computed at

2023-09-05 10:06:26

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: agm005896091).

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 agm005896091
data_agm005896091
_cell_length_a     5.37121
_cell_length_b     5.21432
_cell_length_c     7.78447
_cell_angle_alpha  79.76487
_cell_angle_beta   69.81848
_cell_angle_gamma  58.99957
_cell_volume       175.40633
_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 0.82006 0.50000 0.85989 1.00000
  Ho2 Ho 0.17994 0.50000 0.14011 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  S1 S 0.18161 0.82811 0.80867 1.00000
  S2 S 0.49028 0.82811 0.19133 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  S4 S 0.81839 0.17189 0.19133 1.00000
  S5 S 0.50972 0.17189 0.80867 1.00000
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