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CaNbCrO6

Alexandria ALEX

Alex-ID: agm005102155 · Space group: P4_2nm (#102)

Basic Information

Formula
CaNbCrO6
Alex-ID
agm005102155
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
222.53
ų
Cell a
4.8202
Å
Cell b
4.8202
Å
Cell c
9.5776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNbCrO6
Ca
2.00 · 11.1%
Nb
2.00 · 11.1%
Cr
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2118
eV/atom
Formation energy
-2.5735
eV/atom
Corrected total energy
-149.2120
eV
Raw total energy
-136.7585
eV

Electronic Structure

Indirect band gap
0.6221
eV
Direct band gap
0.6465
eV
DOS at Fermi level
-0.2988
Total magnetisation
1.9862
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

CaNb2O6 CaCrO4 NbCrO4

Computed at

2022-08-09 06:53:20.227489

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: agm005102155).

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 agm005102155
data_agm005102155
_cell_length_a     4.82024
_cell_length_b     4.82024
_cell_length_c     9.57757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.53245
_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 0.50000 0.50753 1.00000
  Ca2 Ca 0.00000 0.00000 0.00753 1.00000
  Nb1 Nb 0.50000 0.50000 0.16062 1.00000
  Nb2 Nb 0.00000 0.00000 0.66062 1.00000
  Cr1 Cr 0.50000 0.50000 0.83994 1.00000
  Cr2 Cr 0.00000 0.00000 0.33994 1.00000
  O1 O 0.17510 0.82490 0.49321 1.00000
  O2 O 0.82490 0.17510 0.49321 1.00000
  O3 O 0.32490 0.32490 0.99321 1.00000
  O4 O 0.67510 0.67510 0.99321 1.00000
  O5 O 0.21970 0.78030 0.19502 1.00000
  O6 O 0.78030 0.21970 0.19502 1.00000
  O7 O 0.28030 0.28030 0.69502 1.00000
  O8 O 0.71970 0.71970 0.69502 1.00000
  O9 O 0.76160 0.23840 0.80772 1.00000
  O10 O 0.23840 0.76160 0.80772 1.00000
  O11 O 0.73840 0.73840 0.30772 1.00000
  O12 O 0.26160 0.26160 0.30772 1.00000
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