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Ba2Cr(AsO3)2

Alexandria ALEX

Alex-ID: agm004572023 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Cr(AsO3)2
Alex-ID
agm004572023
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.48
ų
Cell a
6.1096
Å
Cell b
6.1096
Å
Cell c
6.4479
Å
α angle
61.72
°
β angle
61.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cr(AsO3)2
Ba
2.00 · 18.2%
Cr
1.00 · 9.1%
As
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3455
eV/atom
Formation energy
-2.0691
eV/atom
Corrected total energy
-75.2776
eV
Raw total energy
-69.0509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4005
eV
DOS at Fermi level
3.1576
Total magnetisation
2.0652
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

BaCr2O4 Ba3(AsO4)2 As

Computed at

2022-06-24 11:32:17.319443

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: agm004572023).

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 agm004572023
data_agm004572023
_cell_length_a     6.10963
_cell_length_b     6.10963
_cell_length_c     6.44791
_cell_angle_alpha  61.72085
_cell_angle_beta   61.72085
_cell_angle_gamma  60.00000
_cell_volume       174.48287
_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 0.78246 0.78246 0.65261 1.00000
  Ba2 Ba 0.21754 0.21754 0.34739 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.41933 0.41933 0.74202 1.00000
  As2 As 0.58067 0.58067 0.25798 1.00000
  O1 O 0.76807 0.76807 0.24517 1.00000
  O2 O 0.21869 0.76807 0.24517 1.00000
  O3 O 0.76807 0.21869 0.24517 1.00000
  O4 O 0.23193 0.78131 0.75483 1.00000
  O5 O 0.78131 0.23193 0.75483 1.00000
  O6 O 0.23193 0.23193 0.75483 1.00000
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