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BaCaCr4O12

Alexandria ALEX

Alex-ID: agm005273305 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaCaCr4O12
Alex-ID
agm005273305
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
221.50
ų
Cell a
5.3830
Å
Cell b
5.3830
Å
Cell c
7.6442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaCr4O12
Ba
1.00 · 5.6%
Ca
1.00 · 5.6%
Cr
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4063
eV/atom
Formation energy
-1.9117
eV/atom
Corrected total energy
-136.3272
eV
Raw total energy
-119.8477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.2179
Total magnetisation
3.9995
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

CaCrO4 BaCrO4 CrO2

Computed at

2023-05-07 15:55:34.543434

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: agm005273305).

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 agm005273305
data_agm005273305
_cell_length_a     5.38300
_cell_length_b     5.38300
_cell_length_c     7.64416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.50235
_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 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.74596 1.00000
  Cr2 Cr 0.00000 0.50000 0.25404 1.00000
  Cr3 Cr 0.50000 0.00000 0.74596 1.00000
  Cr4 Cr 0.50000 0.00000 0.25404 1.00000
  O1 O 0.24584 0.24584 0.74011 1.00000
  O2 O 0.24584 0.24584 0.25989 1.00000
  O3 O 0.75416 0.75416 0.25989 1.00000
  O4 O 0.75416 0.75416 0.74011 1.00000
  O5 O 0.75416 0.24584 0.74011 1.00000
  O6 O 0.75416 0.24584 0.25989 1.00000
  O7 O 0.24584 0.75416 0.25989 1.00000
  O8 O 0.24584 0.75416 0.74011 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.00000 1.00000
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