Navigation

HEAS Data Platform · Materials Science Database

Ca2ThCr4BiO12

Alexandria ALEX

Alex-ID: agm011369713 · Space group: Pm (#6)

Basic Information

Formula
Ca2ThCr4BiO12
Alex-ID
agm011369713
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
234.78
ų
Cell a
7.7418
Å
Cell b
5.4105
Å
Cell c
5.6051
Å
α angle
89.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ThCr4BiO12
Ca
2.00 · 10.0%
Th
1.00 · 5.0%
Cr
4.00 · 20.0%
Bi
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-2.7301
eV/atom
Corrected total energy
-167.9005
eV
Raw total energy
-151.4211
eV

Electronic Structure

Indirect band gap
0.2465
eV
Direct band gap
0.3582
eV
DOS at Fermi level
-0.1204
Total magnetisation
10.9699
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Cr(Bi7O12)2 CaCr2O4 CaCrO4 Cr2O3 ThO2

Computed at

2024-05-10 06:43:21.326787

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: agm011369713).

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 agm011369713
data_agm011369713
_cell_length_a     7.74181
_cell_length_b     5.41051
_cell_length_c     5.60514
_cell_angle_alpha  89.90210
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.78301
_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
  Ca1 Ca 0.50000 0.98587 0.05435 1.00000
  Ca2 Ca 0.00000 0.48738 0.44604 1.00000
  Th1 Th 0.00000 0.01321 0.94288 1.00000
  Cr1 Cr 0.74846 0.00256 0.49873 1.00000
  Cr2 Cr 0.25327 0.49886 0.00258 1.00000
  Cr3 Cr 0.25154 0.00256 0.49873 1.00000
  Cr4 Cr 0.74673 0.49886 0.00258 1.00000
  Bi1 Bi 0.50000 0.51700 0.55697 1.00000
  O1 O 0.50000 0.40735 0.96130 1.00000
  O2 O 0.50000 0.10811 0.46558 1.00000
  O3 O 0.00000 0.59530 0.03199 1.00000
  O4 O 0.00000 0.90628 0.53055 1.00000
  O5 O 0.80398 0.29408 0.70876 1.00000
  O6 O 0.20001 0.19593 0.19831 1.00000
  O7 O 0.30238 0.69835 0.30004 1.00000
  O8 O 0.70383 0.79997 0.79675 1.00000
  O9 O 0.69762 0.69835 0.30004 1.00000
  O10 O 0.29617 0.79997 0.79675 1.00000
  O11 O 0.19602 0.29408 0.70876 1.00000
  O12 O 0.79999 0.19593 0.19831 1.00000
Get direct link