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BaCaFe3Se6O

Alexandria ALEX

Alex-ID: agm010958282 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
BaCaFe3Se6O
Alex-ID
agm010958282
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
647.87
ų
Cell a
9.9503
Å
Cell b
6.0744
Å
Cell c
10.7281
Å
α angle
92.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaFe3Se6O
Ba
2.00 · 8.3%
Ca
2.00 · 8.3%
Fe
6.00 · 25.0%
Se
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
-0.9323
eV/atom
Corrected total energy
-132.8057
eV
Raw total energy
-115.0031
eV

Electronic Structure

Indirect band gap
1.2068
eV
Direct band gap
1.2122
eV
DOS at Fermi level
-0.0058
Total magnetisation
23.9910
μB

Additional Information

Prototype ID

ABCD3E6_13_spg4

Decomposition

CaFeSeO FeSe2 BaSe

Computed at

2024-03-07 20:14:02.417315

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: agm010958282).

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 agm010958282
data_agm010958282
_cell_length_a     9.95025
_cell_length_b     6.07444
_cell_length_c     10.72806
_cell_angle_alpha  92.37912
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       647.86934
_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 0.63018 0.48590 0.40477 1.00000
  Ba2 Ba 0.13018 0.51410 0.59523 1.00000
  Ca1 Ca 0.37661 0.46625 0.07144 1.00000
  Ca2 Ca 0.87661 0.53375 0.92856 1.00000
  Fe1 Fe 0.46443 0.99987 0.73083 1.00000
  Fe2 Fe 0.96443 0.00013 0.26917 1.00000
  Fe3 Fe 0.83450 0.14142 0.70659 1.00000
  Fe4 Fe 0.33450 0.85858 0.29341 1.00000
  Fe5 Fe 0.13811 0.13316 0.86715 1.00000
  Fe6 Fe 0.63811 0.86684 0.13285 1.00000
  Se1 Se 0.82859 0.76498 0.59963 1.00000
  Se2 Se 0.32859 0.23502 0.40037 1.00000
  Se3 Se 0.15511 0.75316 0.95806 1.00000
  Se4 Se 0.65511 0.24684 0.04194 1.00000
  Se5 Se 0.84228 0.66838 0.19552 1.00000
  Se6 Se 0.34228 0.33162 0.80448 1.00000
  Se7 Se 0.18733 0.49984 0.28435 1.00000
  Se8 Se 0.68733 0.50016 0.71565 1.00000
  Se9 Se 0.90593 0.18586 0.46511 1.00000
  Se10 Se 0.40593 0.81414 0.53489 1.00000
  Se11 Se 0.15570 0.07125 0.11469 1.00000
  Se12 Se 0.65570 0.92875 0.88531 1.00000
  O1 O 0.48124 0.72328 0.19381 1.00000
  O2 O 0.98124 0.27672 0.80619 1.00000
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