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Ho4UAs5

Alexandria ALEX

Alex-ID: agm013607054 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ho4UAs5
Alex-ID
agm013607054
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.37
ų
Cell a
16.9743
Å
Cell b
16.9743
Å
Cell c
16.9743
Å
α angle
13.83
°
β angle
13.83
°
γ angle
13.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4UAs5
Ho
4.00 · 40.0%
U
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.3701
eV/atom
Corrected total energy
-66.5514
eV
Raw total energy
-66.5514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
4.1893
Total magnetisation
2.4954
μB

Additional Information

Prototype ID

AB4C5_493_spg166

Decomposition

Ho4UAs5

Computed at

2025-01-17 16:45:44

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: agm013607054).

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 agm013607054
data_agm013607054
_cell_length_a     16.97426
_cell_length_b     16.97426
_cell_length_c     16.97426
_cell_angle_alpha  13.83496
_cell_angle_beta   13.83496
_cell_angle_gamma  13.83496
_cell_volume       243.36716
_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 0.09849 0.09849 0.09849 1.00000
  Ho2 Ho 0.69955 0.69955 0.69955 1.00000
  Ho3 Ho 0.30045 0.30045 0.30045 1.00000
  Ho4 Ho 0.90151 0.90151 0.90151 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  As1 As 0.60024 0.60024 0.60024 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.39976 0.39976 0.39976 1.00000
  As4 As 0.20011 0.20011 0.20011 1.00000
  As5 As 0.79989 0.79989 0.79989 1.00000
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