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Ho3AsSe3

Alexandria ALEX

Alex-ID: agm079970147 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Ho3AsSe3
Alex-ID
agm079970147
Elements
3
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
187.88
ų
Cell a
5.7274
Å
Cell b
5.7274
Å
Cell c
5.7274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3AsSe3
Ho
3.00 · 42.9%
As
1.00 · 14.3%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-1.6910
eV/atom
Corrected total energy
-40.6942
eV
Raw total energy
-40.6942
eV

Electronic Structure

Indirect band gap
0.1433
eV
Direct band gap
0.1433
eV
DOS at Fermi level
1.4462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_0_spg221

Decomposition

HoAs Ho2Se3

Computed at

2025-04-17 13:57:01

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: agm079970147).

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 agm079970147
data_agm079970147
_cell_length_a     5.72745
_cell_length_b     5.72745
_cell_length_c     5.72745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.88144
_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 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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