Navigation

HEAS Data Platform · Materials Science Database

Ba5Cr5O14

Alexandria ALEX

Alex-ID: agm005277008 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba5Cr5O14
Alex-ID
agm005277008
Elements
3
Sites
24
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
358.47
ų
Cell a
5.8302
Å
Cell b
5.8302
Å
Cell c
12.1776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Cr5O14
Ba
5.00 · 20.8%
Cr
5.00 · 20.8%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-2.6150
eV/atom
Corrected total energy
-189.9054
eV
Raw total energy
-170.0084
eV

Electronic Structure

Indirect band gap
0.7410
eV
Direct band gap
0.7795
eV
DOS at Fermi level
-0.3557
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A5B5C14_0_spg164

Decomposition

Ba3Cr2O8 Ba2CrO4 BaCr2O4

Computed at

2023-05-09 21:24:24.254921

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: agm005277008).

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 agm005277008
data_agm005277008
_cell_length_a     5.83015
_cell_length_b     5.83015
_cell_length_c     12.17756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.46822
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.33333 0.66667 0.77011 1.00000
  Ba3 Ba 0.66667 0.33333 0.22989 1.00000
  Ba4 Ba 0.33333 0.66667 0.42251 1.00000
  Ba5 Ba 0.66667 0.33333 0.57749 1.00000
  Cr1 Cr 0.33333 0.66667 0.13210 1.00000
  Cr2 Cr 0.66667 0.33333 0.86790 1.00000
  Cr3 Cr 0.00000 0.00000 0.28920 1.00000
  Cr4 Cr 0.00000 0.00000 0.71080 1.00000
  Cr5 Cr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.33333 0.66667 0.99086 1.00000
  O2 O 0.66667 0.33333 0.00914 1.00000
  O3 O 0.66902 0.83451 0.19036 1.00000
  O4 O 0.16549 0.83451 0.19036 1.00000
  O5 O 0.16549 0.33098 0.19036 1.00000
  O6 O 0.33098 0.16549 0.80964 1.00000
  O7 O 0.83451 0.16549 0.80964 1.00000
  O8 O 0.83451 0.66902 0.80964 1.00000
  O9 O 0.70045 0.85023 0.60171 1.00000
  O10 O 0.14977 0.85023 0.60171 1.00000
  O11 O 0.14977 0.29955 0.60171 1.00000
  O12 O 0.29955 0.14977 0.39829 1.00000
  O13 O 0.85023 0.14977 0.39829 1.00000
  O14 O 0.85023 0.70045 0.39829 1.00000
Get direct link