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BaHo4ErSe8

Alexandria ALEX

Alex-ID: agm004919086 · Space group: R3m (#160)

Basic Information

Formula
BaHo4ErSe8
Alex-ID
agm004919086
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
445.23
ų
Cell a
8.5758
Å
Cell b
8.5758
Å
Cell c
8.5663
Å
α angle
59.96
°
β angle
59.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHo4ErSe8
Ba
1.00 · 7.1%
Ho
4.00 · 28.6%
Er
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-1.7572
eV/atom
Corrected total energy
-77.3257
eV
Raw total energy
-77.3257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8232
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Ho3Se4 Ba(ErSe2)2 Ba(HoSe2)2

Computed at

2022-07-02 14:34:04.200170

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: agm004919086).

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 agm004919086
data_agm004919086
_cell_length_a     8.57576
_cell_length_b     8.57576
_cell_length_c     8.56633
_cell_angle_alpha  59.96356
_cell_angle_beta   59.96356
_cell_angle_gamma  60.00000
_cell_volume       445.23156
_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 0.37525 0.37525 0.87426 1.00000
  Ho1 Ho 0.62491 0.62491 0.12526 1.00000
  Ho2 Ho 0.00167 0.49497 0.50168 1.00000
  Ho3 Ho 0.49497 0.00167 0.50168 1.00000
  Ho4 Ho 0.00167 0.00167 0.50168 1.00000
  Er1 Er 0.00168 0.00168 0.99497 1.00000
  Se1 Se 0.23174 0.80298 0.73355 1.00000
  Se2 Se 0.80298 0.23174 0.73355 1.00000
  Se3 Se 0.23174 0.23174 0.73355 1.00000
  Se4 Se 0.23251 0.23251 0.30248 1.00000
  Se5 Se 0.75787 0.22802 0.25624 1.00000
  Se6 Se 0.22802 0.75787 0.25624 1.00000
  Se7 Se 0.75787 0.75787 0.25624 1.00000
  Se8 Se 0.75713 0.75713 0.72862 1.00000
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