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BaHfSe2S

Alexandria ALEX

Alex-ID: agm001661854 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaHfSe2S
Alex-ID
agm001661854
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
138.34
ų
Cell a
5.2791
Å
Cell b
5.2791
Å
Cell c
4.9641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHfSe2S
S
1.00 · 20.0%
Hf
1.00 · 20.0%
Ba
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-1.7848
eV/atom
Corrected total energy
-31.9086
eV
Raw total energy
-31.2452
eV

Electronic Structure

Indirect band gap
0.3968
eV
Direct band gap
0.7839
eV
DOS at Fermi level
0.0581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

HfSe2 Ba2Hf(SeS)2

Computed at

2020-03-17 12:00:25

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: agm001661854).

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 agm001661854
data_agm001661854
_cell_length_a     5.27909
_cell_length_b     5.27909
_cell_length_c     4.96406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.34268
_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
  S1 S 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
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