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HEAS Data Platform · Materials Science Database

Ca6NbO8

Alexandria ALEX

Alex-ID: agm005995597 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca6NbO8
Alex-ID
agm005995597
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
219.38
ų
Cell a
6.7697
Å
Cell b
6.7697
Å
Cell c
6.7697
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6NbO8
Ca
6.00 · 40.0%
Nb
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-3.2412
eV/atom
Corrected total energy
-110.3662
eV
Raw total energy
-104.7478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3437
Total magnetisation
0.9968
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Ca4Nb2O9 CaNb2O4 CaO

Computed at

2023-08-31 09:55:44.481852

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: agm005995597).

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 agm005995597
data_agm005995597
_cell_length_a     6.76972
_cell_length_b     6.76972
_cell_length_c     6.76972
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       219.38006
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Ca5 Ca 0.00000 0.50000 0.00000 1.00000
  Ca6 Ca 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75000 0.75000 0.75000 1.00000
  O2 O 0.25000 0.25000 0.25000 1.00000
  O3 O 0.77996 0.22004 0.22004 1.00000
  O4 O 0.22004 0.77996 0.77996 1.00000
  O5 O 0.22004 0.22004 0.77996 1.00000
  O6 O 0.77996 0.77996 0.22004 1.00000
  O7 O 0.77996 0.22004 0.77996 1.00000
  O8 O 0.22004 0.77996 0.22004 1.00000
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