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Cs2ReAs

Alexandria ALEX

Alex-ID: agm005496671 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ReAs
Alex-ID
agm005496671
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
431.60
ų
Cell a
9.8333
Å
Cell b
9.8333
Å
Cell c
9.8333
Å
α angle
93.33
°
β angle
93.33
°
γ angle
152.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ReAs
Cs
4.00 · 50.0%
Re
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9002
eV/atom
Formation energy
0.6486
eV/atom
Corrected total energy
-32.4324
eV
Raw total energy
-32.4324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
8.5942
Total magnetisation
3.9715
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Cs6ReAs4 Cs3As Re

Computed at

2023-03-18 08:37:28.512432

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: agm005496671).

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 agm005496671
data_agm005496671
_cell_length_a     9.83334
_cell_length_b     9.83334
_cell_length_c     9.83334
_cell_angle_alpha  93.32830
_cell_angle_beta   93.32830
_cell_angle_gamma  152.11469
_cell_volume       431.60384
_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 0.62500 0.29899 0.17399 1.00000
  Cs2 Cs 0.12500 0.45101 0.82601 1.00000
  Cs3 Cs 0.70101 0.87500 0.32601 1.00000
  Cs4 Cs 0.54899 0.37500 0.67399 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
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