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CsNb2AsO8

Alexandria ALEX

Alex-ID: agm004875019 · Space group: C2/m (#12)

Basic Information

Formula
CsNb2AsO8
Alex-ID
agm004875019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.91
ų
Cell a
5.6243
Å
Cell b
5.4527
Å
Cell c
9.5182
Å
α angle
71.39
°
β angle
72.82
°
γ angle
58.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNb2AsO8
Cs
1.00 · 8.3%
Nb
2.00 · 16.7%
As
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-2.4773
eV/atom
Corrected total energy
-95.0381
eV
Raw total energy
-89.4198
eV

Electronic Structure

Indirect band gap
2.9626
eV
Direct band gap
3.1200
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_330_spg12

Decomposition

Cs2Nb2As2O11 CsNb4AsO13

Computed at

2023-01-01 22:25:14.754601

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: agm004875019).

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 agm004875019
data_agm004875019
_cell_length_a     5.62429
_cell_length_b     5.45271
_cell_length_c     9.51817
_cell_angle_alpha  71.39017
_cell_angle_beta   72.81547
_cell_angle_gamma  58.95352
_cell_volume       233.91027
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.30188 0.22892 0.16731 1.00000
  Nb2 Nb 0.69812 0.77108 0.83269 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.80940 0.74064 0.64056 1.00000
  O2 O 0.81410 0.40399 0.96782 1.00000
  O3 O 0.19060 0.25936 0.35944 1.00000
  O4 O 0.18591 0.59601 0.03218 1.00000
  O5 O 0.70303 0.98768 0.14656 1.00000
  O6 O 0.29697 0.01232 0.85344 1.00000
  O7 O 0.16273 0.98768 0.14656 1.00000
  O8 O 0.83727 0.01232 0.85344 1.00000
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