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Ca2NbCrSbO3

Alexandria ALEX

Alex-ID: agm010876576 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ca2NbCrSbO3
Alex-ID
agm010876576
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
271.75
ų
Cell a
4.1562
Å
Cell b
4.1562
Å
Cell c
15.7313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NbCrSbO3
Ca
4.00 · 25.0%
Nb
2.00 · 12.5%
Cr
2.00 · 12.5%
Sb
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2543
eV/atom
Formation energy
-2.0526
eV/atom
Corrected total energy
-118.2302
eV
Raw total energy
-109.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7715
Total magnetisation
9.8461
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

Ca4Nb2O9 CaNb2O4 NbSb2 CaO Cr

Computed at

2024-03-07 10:36:27.447657

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: agm010876576).

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 agm010876576
data_agm010876576
_cell_length_a     4.15624
_cell_length_b     4.15624
_cell_length_c     15.73130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.74824
_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 0.79262 1.00000
  Ca2 Ca 0.00000 0.50000 0.20738 1.00000
  Ca3 Ca 0.50000 0.00000 0.57944 1.00000
  Ca4 Ca 0.00000 0.50000 0.42056 1.00000
  Nb1 Nb 0.00000 0.50000 0.68825 1.00000
  Nb2 Nb 0.50000 0.00000 0.31175 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.87589 1.00000
  Sb2 Sb 0.50000 0.00000 0.12411 1.00000
  O1 O 0.50000 0.50000 0.68716 1.00000
  O2 O 0.00000 0.00000 0.68716 1.00000
  O3 O 0.00000 0.00000 0.31284 1.00000
  O4 O 0.50000 0.50000 0.31284 1.00000
  O5 O 0.00000 0.50000 0.55886 1.00000
  O6 O 0.50000 0.00000 0.44114 1.00000
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