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Ho2UAs3

Alexandria ALEX

Alex-ID: agm032172022 · Space group: Fddd (#70)

Basic Information

Formula
Ho2UAs3
Alex-ID
agm032172022
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
580.53
ų
Cell a
13.5356
Å
Cell b
12.9054
Å
Cell c
7.0910
Å
α angle
79.42
°
β angle
69.59
°
γ angle
31.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2UAs3
Ho
8.00 · 33.3%
U
4.00 · 16.7%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.2583
eV/atom
Corrected total energy
-167.7733
eV
Raw total energy
-167.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
25.0910
Total magnetisation
9.3839
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

Ho4UAs5 HoUAs2

Computed at

2025-04-15 04:08:26

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: agm032172022).

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 agm032172022
data_agm032172022
_cell_length_a     13.53560
_cell_length_b     12.90543
_cell_length_c     7.09102
_cell_angle_alpha  79.41513
_cell_angle_beta   69.58977
_cell_angle_gamma  30.99510
_cell_volume       580.53415
_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 0.49980 0.49980 0.00020 1.00000
  Ho2 Ho 0.91735 0.91735 0.08265 1.00000
  Ho3 Ho 0.33265 0.33265 0.16735 1.00000
  Ho4 Ho 0.75020 0.75020 0.24980 1.00000
  Ho5 Ho 0.24980 0.24980 0.75020 1.00000
  Ho6 Ho 0.16735 0.16735 0.33265 1.00000
  Ho7 Ho 0.08265 0.08265 0.91735 1.00000
  Ho8 Ho 0.00020 0.00020 0.49980 1.00000
  U1 U 0.41659 0.41659 0.58341 1.00000
  U2 U 0.83341 0.83341 0.66659 1.00000
  U3 U 0.66659 0.66659 0.83341 1.00000
  U4 U 0.58341 0.58341 0.41659 1.00000
  As1 As 0.16651 0.66561 0.33575 1.00000
  As2 As 0.66561 0.16651 0.83213 1.00000
  As3 As 0.08349 0.58439 0.91425 1.00000
  As4 As 0.58439 0.08349 0.41787 1.00000
  As5 As 0.99810 0.50190 0.50190 1.00000
  As6 As 0.50190 0.99810 0.99810 1.00000
  As7 As 0.41787 0.91425 0.58439 1.00000
  As8 As 0.91425 0.41787 0.08349 1.00000
  As9 As 0.83213 0.33575 0.66561 1.00000
  As10 As 0.33575 0.83213 0.16651 1.00000
  As11 As 0.25190 0.74810 0.74810 1.00000
  As12 As 0.74810 0.25190 0.25190 1.00000
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