Navigation

HEAS Data Platform · Materials Science Database

Ca2NbO6F

Alexandria ALEX

Alex-ID: agm005226754 · Space group: Imma (#74)

Basic Information

Formula
Ca2NbO6F
Alex-ID
agm005226754
Elements
4
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
285.96
ų
Cell a
7.3504
Å
Cell b
7.3504
Å
Cell c
7.3504
Å
α angle
120.44
°
β angle
116.85
°
γ angle
92.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NbO6F
Ca
4.00 · 20.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.5422
eV/atom
Formation energy
-2.3725
eV/atom
Corrected total energy
-137.9381
eV
Raw total energy
-129.5106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
6.5094
Total magnetisation
8.0053
μB

Additional Information

Prototype ID

ABC2D6_288_spg74

Decomposition

CaO8 Ca4Nb2O9 Ca2Nb2O7 CaF2

Computed at

2023-05-08 11:09:35.519382

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: agm005226754).

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 agm005226754
data_agm005226754
_cell_length_a     7.35036
_cell_length_b     7.35036
_cell_length_c     7.35036
_cell_angle_alpha  120.43971
_cell_angle_beta   116.84698
_cell_angle_gamma  92.39332
_cell_volume       285.96280
_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 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.85507 0.59674 0.69007 1.00000
  O2 O 0.85507 0.16500 0.25833 1.00000
  O3 O 0.40722 0.15722 0.25000 1.00000
  O4 O 0.40667 0.16500 0.80993 1.00000
  O5 O 0.40667 0.59674 0.24166 1.00000
  O6 O 0.81618 0.56618 0.25000 1.00000
  O7 O 0.14493 0.40326 0.30993 1.00000
  O8 O 0.14493 0.83500 0.74167 1.00000
  O9 O 0.59278 0.84278 0.75000 1.00000
  O10 O 0.59333 0.83500 0.19007 1.00000
  O11 O 0.59333 0.40326 0.75833 1.00000
  O12 O 0.18382 0.43382 0.75000 1.00000
  F1 F 0.12444 0.87444 0.25000 1.00000
  F2 F 0.87556 0.12556 0.75000 1.00000
Get direct link