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Ho4AsSe2

Alexandria ALEX

Alex-ID: agm044503029 · Space group: R-3m (#166)

Basic Information

Formula
Ho4AsSe2
Alex-ID
agm044503029
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.27
ų
Cell a
13.3263
Å
Cell b
13.3263
Å
Cell c
13.3263
Å
α angle
17.19
°
β angle
17.19
°
γ angle
17.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4AsSe2
Ho
4.00 · 57.1%
As
1.00 · 14.3%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-1.4261
eV/atom
Corrected total energy
-39.9275
eV
Raw total energy
-39.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4348
Total magnetisation
0.2103
μB

Additional Information

Prototype ID

AB2C4_438_spg2

Decomposition

Ho3AsSe2 Ho

Computed at

2025-04-30 01:21:06

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: agm044503029).

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 agm044503029
data_agm044503029
_cell_length_a     13.32626
_cell_length_b     13.32626
_cell_length_c     13.32626
_cell_angle_alpha  17.18577
_cell_angle_beta   17.18577
_cell_angle_gamma  17.18577
_cell_volume       180.27190
_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 0.86836 0.86836 0.86836 1.00000
  Ho2 Ho 0.70878 0.70878 0.70878 1.00000
  Ho3 Ho 0.29122 0.29122 0.29122 1.00000
  Ho4 Ho 0.13164 0.13164 0.13164 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.58022 0.58022 0.58022 1.00000
  Se2 Se 0.41978 0.41978 0.41978 1.00000
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