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CsCaNb2O7

Alexandria ALEX

Alex-ID: agm002175474 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsCaNb2O7
Alex-ID
agm002175474
Elements
4
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
178.37
ų
Cell a
3.9511
Å
Cell b
3.9511
Å
Cell c
11.4255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaNb2O7
Cs
1.00 · 9.1%
Nb
2.00 · 18.2%
Ca
1.00 · 9.1%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-2.8764
eV/atom
Corrected total energy
-89.3460
eV
Raw total energy
-84.4300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0520
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D7_31_spg123

Decomposition

Ca2Nb2O7 Cs2Nb4O11 CsO12 CsNbO3

Computed at

2018-06-16 05:28:15

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: agm002175474).

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 agm002175474
data_agm002175474
_cell_length_a     3.95112
_cell_length_b     3.95113
_cell_length_c     11.42554
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.36858
_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 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.19545 1.00000
  Nb2 Nb 0.50000 0.50000 0.80453 1.00000
  Ca1 Ca 0.00000 0.00000 0.99999 1.00000
  O1 O 0.50000 0.50000 0.64599 1.00000
  O2 O 0.00000 0.50000 0.15752 1.00000
  O3 O 0.50000 0.00000 0.15752 1.00000
  O4 O 0.00000 0.50000 0.84247 1.00000
  O5 O 0.50000 0.00000 0.84247 1.00000
  O6 O 0.50000 0.50000 0.35401 1.00000
  O7 O 0.50000 0.50000 0.99999 1.00000
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