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CsNa3Se2

Alexandria ALEX

Alex-ID: agm005807812 · Space group: C2/m (#12)

Basic Information

Formula
CsNa3Se2
Alex-ID
agm005807812
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.49
ų
Cell a
4.7782
Å
Cell b
9.0214
Å
Cell c
10.9316
Å
α angle
116.84
°
β angle
90.00
°
γ angle
105.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa3Se2
Cs
2.00 · 16.7%
Na
6.00 · 50.0%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-1.0251
eV/atom
Corrected total energy
-35.8910
eV
Raw total energy
-35.8910
eV

Electronic Structure

Indirect band gap
1.6781
eV
Direct band gap
1.6781
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

CsNaSe Na2Se

Computed at

2023-08-22 22:14:19.717068

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: agm005807812).

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 agm005807812
data_agm005807812
_cell_length_a     4.77822
_cell_length_b     9.02135
_cell_length_c     10.93162
_cell_angle_alpha  116.84418
_cell_angle_beta   90.00000
_cell_angle_gamma  105.35675
_cell_volume       401.49172
_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 0.87523 0.75045 0.90423 1.00000
  Cs2 Cs 0.12477 0.24955 0.09577 1.00000
  Na1 Na 0.33117 0.66234 0.56474 1.00000
  Na2 Na 0.98839 0.97678 0.65045 1.00000
  Na3 Na 0.62950 0.25900 0.70695 1.00000
  Na4 Na 0.37050 0.74100 0.29305 1.00000
  Na5 Na 0.01161 0.02322 0.34955 1.00000
  Na6 Na 0.66883 0.33766 0.43526 1.00000
  Se1 Se 0.50486 0.00972 0.80240 1.00000
  Se2 Se 0.49514 0.99028 0.19760 1.00000
  Se3 Se 0.82359 0.64718 0.38611 1.00000
  Se4 Se 0.17641 0.35282 0.61389 1.00000
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