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CsNaCu2

Alexandria ALEX

Alex-ID: agm002864065 · Space group: I-42d (#122)

Basic Information

Formula
CsNaCu2
Alex-ID
agm002864065
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
272.43
ų
Cell a
8.6588
Å
Cell b
8.6588
Å
Cell c
7.1197
Å
α angle
52.55
°
β angle
52.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaCu2
Cs
2.00 · 25.0%
Na
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6294
eV/atom
Formation energy
0.6294
eV/atom
Corrected total energy
-15.9551
eV
Raw total energy
-15.9551
eV

Electronic Structure

Indirect band gap
0.5299
eV
Direct band gap
0.9778
eV
DOS at Fermi level
0.0241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Cs Na Cu

Computed at

2023-03-29 10:00:17.990169

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: agm002864065).

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 agm002864065
data_agm002864065
_cell_length_a     8.65884
_cell_length_b     8.65884
_cell_length_c     7.11973
_cell_angle_alpha  52.54861
_cell_angle_beta   52.54861
_cell_angle_gamma  90.00000
_cell_volume       272.42801
_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 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.56524 0.12500 0.25000 1.00000
  Cu2 Cu 0.18476 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.43476 0.75000 1.00000
  Cu4 Cu 0.87500 0.81524 0.75000 1.00000
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