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BaSbSe2F

Alexandria ALEX

Alex-ID: agm003227135 · Space group: P-1 (#2)

Basic Information

Formula
BaSbSe2F
Alex-ID
agm003227135
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
590.30
ų
Cell a
6.2859
Å
Cell b
6.3604
Å
Cell c
14.7673
Å
α angle
91.07
°
β angle
89.92
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSbSe2F
Ba
4.00 · 20.0%
Sb
4.00 · 20.0%
Se
8.00 · 40.0%
F
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.8120
eV/atom
Corrected total energy
-94.0274
eV
Raw total energy
-94.0273
eV

Electronic Structure

Indirect band gap
1.4507
eV
Direct band gap
1.4507
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_85_spg2

Decomposition

Ba(SbSe2)2 BaF2

Computed at

2021-12-07 21:51:50.444542

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: agm003227135).

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 agm003227135
data_agm003227135
_cell_length_a     6.28586
_cell_length_b     6.36045
_cell_length_c     14.76728
_cell_angle_alpha  91.07061
_cell_angle_beta   89.91781
_cell_angle_gamma  89.98138
_cell_volume       590.30462
_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 0.25112 0.50598 0.60380 1.00000
  Ba2 Ba 0.24892 0.99667 0.39629 1.00000
  Ba3 Ba 0.74888 0.49402 0.39620 1.00000
  Ba4 Ba 0.75108 0.00333 0.60371 1.00000
  Sb1 Sb 0.77991 0.02012 0.13726 1.00000
  Sb2 Sb 0.27994 0.44802 0.13803 1.00000
  Sb3 Sb 0.22009 0.97988 0.86274 1.00000
  Sb4 Sb 0.72006 0.55198 0.86197 1.00000
  Se1 Se 0.29658 0.57154 0.88047 1.00000
  Se2 Se 0.24989 0.00661 0.69110 1.00000
  Se3 Se 0.24998 0.48977 0.30941 1.00000
  Se4 Se 0.70342 0.42846 0.11953 1.00000
  Se5 Se 0.75002 0.51023 0.69059 1.00000
  Se6 Se 0.79606 0.96186 0.88039 1.00000
  Se7 Se 0.20394 0.03814 0.11961 1.00000
  Se8 Se 0.75011 0.99339 0.30890 1.00000
  F1 F 0.00006 0.25135 0.50133 1.00000
  F2 F 0.49999 0.24885 0.50131 1.00000
  F3 F 0.50001 0.75115 0.49869 1.00000
  F4 F 0.99994 0.74865 0.49867 1.00000
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