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Cs2NaGe2

Alexandria ALEX

Alex-ID: agm003406909 · Space group: C2/c (#15)

Basic Information

Formula
Cs2NaGe2
Alex-ID
agm003406909
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
431.57
ų
Cell a
7.3770
Å
Cell b
7.0700
Å
Cell c
9.9862
Å
α angle
101.72
°
β angle
90.00
°
γ angle
121.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaGe2
Cs
4.00 · 40.0%
Na
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.0317
eV/atom
Corrected total energy
-24.8501
eV
Raw total energy
-24.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.0516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Na CsGe

Computed at

2022-02-19 17:22:45.889828

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: agm003406909).

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 agm003406909
data_agm003406909
_cell_length_a     7.37698
_cell_length_b     7.07003
_cell_length_c     9.98621
_cell_angle_alpha  101.71504
_cell_angle_beta   90.00000
_cell_angle_gamma  121.44687
_cell_volume       431.56960
_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 0.46559 0.27852 0.12747 1.00000
  Cs2 Cs 0.18707 0.72148 0.37253 1.00000
  Cs3 Cs 0.53441 0.72148 0.87253 1.00000
  Cs4 Cs 0.81293 0.27852 0.62747 1.00000
  Na1 Na 0.92052 1.00000 0.25000 1.00000
  Na2 Na 0.07948 0.00000 0.75000 1.00000
  Ge1 Ge 0.66123 0.66606 0.49759 1.00000
  Ge2 Ge 0.99518 0.33394 0.00241 1.00000
  Ge3 Ge 0.33877 0.33394 0.50241 1.00000
  Ge4 Ge 0.00482 0.66606 0.99759 1.00000
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