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Ca2La5Sb5O14

Alexandria ALEX

Alex-ID: agm005285398 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca2La5Sb5O14
Alex-ID
agm005285398
Elements
4
Sites
26
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
734.80
ų
Cell a
8.1948
Å
Cell b
7.5858
Å
Cell c
11.8613
Å
α angle
85.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La5Sb5O14
Ca
2.00 · 7.7%
La
5.00 · 19.2%
Sb
5.00 · 19.2%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.5269
eV/atom
Formation energy
-2.4075
eV/atom
Corrected total energy
-181.2621
eV
Raw total energy
-171.4300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.3583
Total magnetisation
-1.1385
μB

Additional Information

Prototype ID

A2B5C5D14_0_spg10

Decomposition

La3SbO7 Ca2LaSbO6 La2O3 Sb

Computed at

2023-05-11 00:46:28.281829

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: agm005285398).

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 agm005285398
data_agm005285398
_cell_length_a     8.19483
_cell_length_b     7.58582
_cell_length_c     11.86129
_cell_angle_alpha  85.23168
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       734.79920
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  La1 La 0.21662 0.29010 0.24264 1.00000
  La2 La 0.78338 0.70990 0.75736 1.00000
  La3 La 0.78338 0.29010 0.24264 1.00000
  La4 La 0.21662 0.70990 0.75736 1.00000
  La5 La 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.17755 0.74013 0.24267 1.00000
  Sb3 Sb 0.82245 0.25987 0.75733 1.00000
  Sb4 Sb 0.82245 0.74013 0.24267 1.00000
  Sb5 Sb 0.17755 0.25987 0.75733 1.00000
  O1 O 0.00000 0.22762 0.36238 1.00000
  O2 O 0.00000 0.77238 0.63762 1.00000
  O3 O 0.20622 0.54384 0.12524 1.00000
  O4 O 0.79378 0.45616 0.87476 1.00000
  O5 O 0.79378 0.54384 0.12524 1.00000
  O6 O 0.20622 0.45616 0.87476 1.00000
  O7 O 0.00000 0.79465 0.37966 1.00000
  O8 O 0.00000 0.20535 0.62034 1.00000
  O9 O 0.00000 0.21845 0.11636 1.00000
  O10 O 0.00000 0.78155 0.88364 1.00000
  O11 O 0.21720 0.52298 0.35217 1.00000
  O12 O 0.78280 0.47702 0.64783 1.00000
  O13 O 0.78280 0.52298 0.35217 1.00000
  O14 O 0.21720 0.47702 0.64783 1.00000
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