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CaLa3Cr4O12

Alexandria ALEX

Alex-ID: agm011673271 · Space group: Pm (#6)

Basic Information

Formula
CaLa3Cr4O12
Alex-ID
agm011673271
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
239.98
ų
Cell a
7.8222
Å
Cell b
5.5116
Å
Cell c
5.5663
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa3Cr4O12
Ca
1.00 · 5.0%
La
3.00 · 15.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-3.0328
eV/atom
Corrected total energy
-175.4325
eV
Raw total energy
-158.9530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
8.4999
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

CaCrO4 CaCr2O4 LaCrO3 CaO

Computed at

2024-04-22 21:59:23.450840

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: agm011673271).

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 agm011673271
data_agm011673271
_cell_length_a     7.82220
_cell_length_b     5.51155
_cell_length_c     5.56627
_cell_angle_alpha  90.02038
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.97576
_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 0.00000 0.50991 0.54137 1.00000
  La1 La 0.00000 0.99272 0.03641 1.00000
  La2 La 0.50000 0.49293 0.46405 1.00000
  La3 La 0.50000 0.00622 0.96249 1.00000
  Cr1 Cr 0.24538 0.99976 0.49946 1.00000
  Cr2 Cr 0.75345 0.49972 0.99947 1.00000
  Cr3 Cr 0.75462 0.99976 0.49946 1.00000
  Cr4 Cr 0.24655 0.49972 0.99947 1.00000
  O1 O 0.28768 0.20876 0.21132 1.00000
  O2 O 0.70474 0.28350 0.71369 1.00000
  O3 O 0.78448 0.79404 0.79137 1.00000
  O4 O 0.20512 0.71085 0.29129 1.00000
  O5 O 0.21552 0.79404 0.79137 1.00000
  O6 O 0.79488 0.71085 0.29129 1.00000
  O7 O 0.71232 0.20876 0.21132 1.00000
  O8 O 0.29526 0.28350 0.71369 1.00000
  O9 O 0.00000 0.42203 0.96779 1.00000
  O10 O 0.00000 0.08468 0.48370 1.00000
  O11 O 0.50000 0.57226 0.02110 1.00000
  O12 O 0.50000 0.92595 0.50990 1.00000
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