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BaCr5Se8

Alexandria ALEX

Alex-ID: agm006115306 · Space group: C2/m (#12)

Basic Information

Formula
BaCr5Se8
Alex-ID
agm006115306
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.08
ų
Cell a
3.7866
Å
Cell b
8.9095
Å
Cell c
9.5420
Å
α angle
104.47
°
β angle
101.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr5Se8
Ba
1.00 · 7.1%
Cr
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.7090
eV/atom
Corrected total energy
-87.8899
eV
Raw total energy
-87.8899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
4.2689
Total magnetisation
15.9186
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Ba(Cr5Se8)2 Cr BaSe

Computed at

2023-08-11 02:36:26.186053

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: agm006115306).

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 agm006115306
data_agm006115306
_cell_length_a     3.78658
_cell_length_b     8.90950
_cell_length_c     9.54197
_cell_angle_alpha  104.47447
_cell_angle_beta   101.44440
_cell_angle_gamma  90.00000
_cell_volume       305.08043
_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 0.49957 0.50006 0.99913 1.00000
  Cr1 Cr 0.29659 0.66728 0.59318 1.00000
  Cr2 Cr 0.70357 0.33270 0.40714 1.00000
  Cr3 Cr 0.34331 0.02727 0.68662 1.00000
  Cr4 Cr 0.65663 0.97257 0.31327 1.00000
  Cr5 Cr 0.00006 0.00015 0.00013 1.00000
  Se1 Se 0.23553 0.15305 0.47106 1.00000
  Se2 Se 0.76445 0.84667 0.52890 1.00000
  Se3 Se 0.16727 0.48942 0.33453 1.00000
  Se4 Se 0.83299 0.51056 0.66597 1.00000
  Se5 Se 0.08346 0.81488 0.16692 1.00000
  Se6 Se 0.91648 0.18502 0.83295 1.00000
  Se7 Se 0.42779 0.84112 0.85558 1.00000
  Se8 Se 0.57230 0.15923 0.14461 1.00000
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