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HEAS Data Platform · Materials Science Database

Cs3Nb5N12

Alexandria ALEX

Alex-ID: agm001257504 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Cs3Nb5N12
Alex-ID
agm001257504
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,451.47
ų
Cell a
12.3541
Å
Cell b
12.3541
Å
Cell c
12.3541
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Nb5N12
Cs
12.00 · 15.0%
Nb
20.00 · 25.0%
N
48.00 · 60.0%

Energy & Stability

Energy above hull
0.7942
eV/atom
Formation energy
-0.1038
eV/atom
Corrected total energy
-601.6980
eV
Raw total energy
-601.6980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6423
Total magnetisation
32.4590
μB

Additional Information

Prototype ID

A3B5C12_39_spg230

Decomposition

CsN3 Nb5N6 CsNbN2

Computed at

2021-07-05 01:22:19.227211

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: agm001257504).

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 agm001257504
data_agm001257504
_cell_length_a     12.35406
_cell_length_b     12.35406
_cell_length_c     12.35406
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1451.46794
_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 0.75000 0.37500 0.12500 1.00000
  Cs2 Cs 0.87500 0.75000 0.12500 1.00000
  Cs3 Cs 0.37500 0.75000 0.62500 1.00000
  Cs4 Cs 0.25000 0.12500 0.37500 1.00000
  Cs5 Cs 0.87500 0.12500 0.25000 1.00000
  Cs6 Cs 0.37500 0.62500 0.25000 1.00000
  Cs7 Cs 0.62500 0.37500 0.75000 1.00000
  Cs8 Cs 0.12500 0.87500 0.75000 1.00000
  Cs9 Cs 0.75000 0.87500 0.62500 1.00000
  Cs10 Cs 0.62500 0.25000 0.37500 1.00000
  Cs11 Cs 0.12500 0.25000 0.87500 1.00000
  Cs12 Cs 0.25000 0.62500 0.87500 1.00000
  Nb1 Nb 0.12500 0.37500 0.25000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.37500 0.25000 0.12500 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.50000 0.50000 0.00000 1.00000
  Nb7 Nb 0.12500 0.75000 0.37500 1.00000
  Nb8 Nb 0.75000 0.12500 0.87500 1.00000
  Nb9 Nb 0.75000 0.62500 0.37500 1.00000
  Nb10 Nb 0.37500 0.12500 0.75000 1.00000
  Nb11 Nb 0.62500 0.87500 0.25000 1.00000
  Nb12 Nb 0.50000 0.50000 0.50000 1.00000
  Nb13 Nb 0.50000 0.00000 0.00000 1.00000
  Nb14 Nb 0.00000 0.00000 0.50000 1.00000
  Nb15 Nb 0.25000 0.37500 0.62500 1.00000
  Nb16 Nb 0.25000 0.87500 0.12500 1.00000
  Nb17 Nb 0.00000 0.50000 0.50000 1.00000
  Nb18 Nb 0.87500 0.25000 0.62500 1.00000
  Nb19 Nb 0.62500 0.75000 0.87500 1.00000
  Nb20 Nb 0.87500 0.62500 0.75000 1.00000
  N1 N 0.66297 0.09322 0.97813 1.00000
  N2 N 0.31516 0.47813 0.38491 1.00000
  N3 N 0.02187 0.40678 0.33703 1.00000
  N4 N 0.47813 0.16297 0.09322 1.00000
  N5 N 0.56975 0.66297 0.68484 1.00000
  N6 N 0.02187 0.61509 0.18484 1.00000
  N7 N 0.31516 0.83703 0.43025 1.00000
  N8 N 0.11509 0.93025 0.09322 1.00000
  N9 N 0.61509 0.02187 0.68484 1.00000
  N10 N 0.66297 0.56975 0.18484 1.00000
  N11 N 0.83703 0.52187 0.40678 1.00000
  N12 N 0.81516 0.88491 0.97813 1.00000
  N13 N 0.09322 0.66297 0.47813 1.00000
  N14 N 0.40678 0.38491 0.06975 1.00000
  N15 N 0.06975 0.88491 0.40678 1.00000
  N16 N 0.43025 0.09322 0.61509 1.00000
  N17 N 0.06975 0.18484 0.16297 1.00000
  N18 N 0.52187 0.68484 0.11509 1.00000
  N19 N 0.81516 0.93025 0.33703 1.00000
  N20 N 0.09322 0.43025 0.11509 1.00000
  N21 N 0.40678 0.02187 0.83703 1.00000
  N22 N 0.61509 0.59322 0.43025 1.00000
  N23 N 0.88491 0.81516 0.47813 1.00000
  N24 N 0.83703 0.31516 0.93025 1.00000
  N25 N 0.38491 0.40678 0.56975 1.00000
  N26 N 0.11509 0.18484 0.52187 1.00000
  N27 N 0.16297 0.68484 0.06975 1.00000
  N28 N 0.18484 0.06975 0.66297 1.00000
  N29 N 0.59322 0.97813 0.16297 1.00000
  N30 N 0.90678 0.56975 0.88491 1.00000
  N31 N 0.47813 0.31516 0.88491 1.00000
  N32 N 0.56975 0.90678 0.38491 1.00000
  N33 N 0.93025 0.81516 0.83703 1.00000
  N34 N 0.93025 0.11509 0.59322 1.00000
  N35 N 0.90678 0.33703 0.52187 1.00000
  N36 N 0.18484 0.11509 0.02187 1.00000
  N37 N 0.59322 0.61509 0.93025 1.00000
  N38 N 0.38491 0.97813 0.31516 1.00000
  N39 N 0.33703 0.43025 0.81516 1.00000
  N40 N 0.16297 0.47813 0.59322 1.00000
  N41 N 0.88491 0.06975 0.90678 1.00000
  N42 N 0.68484 0.16297 0.56975 1.00000
  N43 N 0.52187 0.83703 0.90678 1.00000
  N44 N 0.97813 0.38491 0.81516 1.00000
  N45 N 0.43025 0.33703 0.31516 1.00000
  N46 N 0.97813 0.59322 0.66297 1.00000
  N47 N 0.68484 0.52187 0.61509 1.00000
  N48 N 0.33703 0.90678 0.02187 1.00000
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