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CsNa2GeSe4

Alexandria ALEX

Alex-ID: agm004773377 · Space group: I-42m (#121)

Basic Information

Formula
CsNa2GeSe4
Alex-ID
agm004773377
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
270.71
ų
Cell a
7.5978
Å
Cell b
7.1313
Å
Cell c
7.1313
Å
α angle
82.24
°
β angle
57.81
°
γ angle
57.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2GeSe4
Cs
1.00 · 12.5%
Na
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-0.7395
eV/atom
Corrected total energy
-27.9905
eV
Raw total energy
-27.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.5043
Total magnetisation
1.0647
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Na4GeSe4 Cs2GeSe4

Computed at

2022-07-17 06:10:21.066803

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: agm004773377).

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 agm004773377
data_agm004773377
_cell_length_a     7.59777
_cell_length_b     7.13135
_cell_length_c     7.13135
_cell_angle_alpha  82.23873
_cell_angle_beta   57.81120
_cell_angle_gamma  57.81120
_cell_volume       270.70919
_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 1.00000 1.00000
  Na1 Na 0.50000 0.74979 0.25021 1.00000
  Na2 Na 0.50000 0.25021 0.74979 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.63866 0.53448 0.82693 1.00000
  Se2 Se 0.36134 0.17307 0.46552 1.00000
  Se3 Se 0.00006 0.46552 0.17307 1.00000
  Se4 Se 0.99994 0.82693 0.53448 1.00000
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