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Ba(Ho3Se4)2

Alexandria ALEX

Alex-ID: agm003700575 · Space group: R-3 (#148)

Basic Information

Formula
Ba(Ho3Se4)2
Alex-ID
agm003700575
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
481.47
ų
Cell a
7.8415
Å
Cell b
7.8415
Å
Cell c
7.8415
Å
α angle
91.76
°
β angle
91.76
°
γ angle
91.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ho3Se4)2
Ba
1.00 · 6.7%
Ho
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-1.6498
eV/atom
Corrected total energy
-82.0654
eV
Raw total energy
-82.0654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
6.0018
Total magnetisation
1.7137
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Ho5Se6 HoSe BaSe

Computed at

2022-04-13 14:15:06.713326

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: agm003700575).

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 agm003700575
data_agm003700575
_cell_length_a     7.84150
_cell_length_b     7.84150
_cell_length_c     7.84150
_cell_angle_alpha  91.75694
_cell_angle_beta   91.75694
_cell_angle_gamma  91.75694
_cell_volume       481.47252
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.60022 0.43182 0.80523 1.00000
  Ho2 Ho 0.43182 0.80523 0.60022 1.00000
  Ho3 Ho 0.80523 0.60022 0.43182 1.00000
  Ho4 Ho 0.39978 0.56818 0.19477 1.00000
  Ho5 Ho 0.56818 0.19477 0.39978 1.00000
  Ho6 Ho 0.19477 0.39978 0.56818 1.00000
  Se1 Se 0.75314 0.75314 0.75314 1.00000
  Se2 Se 0.24686 0.24686 0.24686 1.00000
  Se3 Se 0.61739 0.86224 0.28080 1.00000
  Se4 Se 0.86224 0.28080 0.61739 1.00000
  Se5 Se 0.28080 0.61739 0.86224 1.00000
  Se6 Se 0.38261 0.13776 0.71920 1.00000
  Se7 Se 0.13776 0.71920 0.38261 1.00000
  Se8 Se 0.71920 0.38261 0.13776 1.00000
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