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CsAcNbN3

Alexandria ALEX

Alex-ID: agm005030652 · Space group: C2/m (#12)

Basic Information

Formula
CsAcNbN3
Alex-ID
agm005030652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.04
ų
Cell a
4.1515
Å
Cell b
7.6321
Å
Cell c
8.8335
Å
α angle
104.52
°
β angle
90.00
°
γ angle
105.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAcNbN3
Cs
2.00 · 16.7%
Ac
2.00 · 16.7%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4769
eV/atom
Formation energy
-0.6446
eV/atom
Corrected total energy
-85.5194
eV
Raw total energy
-85.5194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.1066
Total magnetisation
2.0513
μB

Additional Information

Prototype ID

ABCD3_53_spg12

Decomposition

CsN2 CsNbN2 Ac3(NbN3)2 Cs

Computed at

2022-07-09 01:17:17.038475

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: agm005030652).

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 agm005030652
data_agm005030652
_cell_length_a     4.15150
_cell_length_b     7.63209
_cell_length_c     8.83352
_cell_angle_alpha  104.51690
_cell_angle_beta   90.00000
_cell_angle_gamma  105.78190
_cell_volume       260.03792
_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 0.35722 0.71444 0.93802 1.00000
  Cs2 Cs 0.64278 0.28556 0.06198 1.00000
  Ac1 Ac 0.65909 0.31818 0.58607 1.00000
  Ac2 Ac 0.34091 0.68182 0.41393 1.00000
  Nb1 Nb 0.00921 0.01843 0.32105 1.00000
  Nb2 Nb 0.99079 0.98157 0.67895 1.00000
  N1 N 0.87046 0.74092 0.23354 1.00000
  N2 N 0.84442 0.68885 0.61521 1.00000
  N3 N 0.51142 0.02284 0.33713 1.00000
  N4 N 0.15558 0.31115 0.38479 1.00000
  N5 N 0.48858 0.97716 0.66287 1.00000
  N6 N 0.12954 0.25908 0.76646 1.00000
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