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CaLaCrSbO7

Alexandria ALEX

Alex-ID: agm011240100 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaLaCrSbO7
Alex-ID
agm011240100
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
283.22
ų
Cell a
7.3648
Å
Cell b
7.3648
Å
Cell c
7.3648
Å
α angle
120.53
°
β angle
119.09
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaCrSbO7
Ca
2.00 · 9.1%
La
2.00 · 9.1%
Cr
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-2.7731
eV/atom
Corrected total energy
-171.7731
eV
Raw total energy
-157.9150
eV

Electronic Structure

Indirect band gap
0.3235
eV
Direct band gap
0.3235
eV
DOS at Fermi level
0.0443
Total magnetisation
3.9911
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Ca2Sb2O7 CaCrO4 LaSbO4 LaCrO3

Computed at

2024-04-23 15:17:31.286220

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: agm011240100).

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 agm011240100
data_agm011240100
_cell_length_a     7.36483
_cell_length_b     7.36483
_cell_length_c     7.36483
_cell_angle_alpha  120.52818
_cell_angle_beta   119.09089
_cell_angle_gamma  90.33469
_cell_volume       283.22309
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.37576 0.62576 0.75000 1.00000
  O2 O 0.62424 0.37424 0.25000 1.00000
  O3 O 0.32815 0.07815 0.25000 1.00000
  O4 O 0.93364 0.68364 0.25000 1.00000
  O5 O 0.92715 0.07365 0.25399 1.00000
  O6 O 0.31966 0.67316 0.24601 1.00000
  O7 O 0.92715 0.67316 0.85349 1.00000
  O8 O 0.31966 0.07365 0.64651 1.00000
  O9 O 0.67185 0.92185 0.75000 1.00000
  O10 O 0.06636 0.31636 0.75000 1.00000
  O11 O 0.07285 0.92635 0.74601 1.00000
  O12 O 0.68034 0.32684 0.75399 1.00000
  O13 O 0.07285 0.32684 0.14651 1.00000
  O14 O 0.68034 0.92635 0.35349 1.00000
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