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Cs2Na2Sr

Alexandria ALEX

Alex-ID: agm005407048 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Na2Sr
Alex-ID
agm005407048
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
349.85
ų
Cell a
8.5274
Å
Cell b
8.5274
Å
Cell c
8.5274
Å
α angle
130.55
°
β angle
130.55
°
γ angle
72.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na2Sr
Cs
2.00 · 40.0%
Na
2.00 · 40.0%
Sr
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2472
eV/atom
Formation energy
0.2472
eV/atom
Corrected total energy
-4.8044
eV
Raw total energy
-4.8044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
3.1903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cs Na Sr

Computed at

2023-03-17 18:23:41.532998

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: agm005407048).

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 agm005407048
data_agm005407048
_cell_length_a     8.52744
_cell_length_b     8.52744
_cell_length_c     8.52744
_cell_angle_alpha  130.55179
_cell_angle_beta   130.55179
_cell_angle_gamma  72.52616
_cell_volume       349.85461
_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 0.64049 0.64049 0.00000 1.00000
  Cs2 Cs 0.35951 0.35951 0.00000 1.00000
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
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