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Cs2RePt

Alexandria ALEX

Alex-ID: agm005488465 · Space group: I-42d (#122)

Basic Information

Formula
Cs2RePt
Alex-ID
agm005488465
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
411.72
ų
Cell a
9.5055
Å
Cell b
9.5055
Å
Cell c
9.5055
Å
α angle
93.77
°
β angle
93.77
°
γ angle
150.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RePt
Cs
4.00 · 50.0%
Re
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1836
eV/atom
Formation energy
1.0536
eV/atom
Corrected total energy
-32.0690
eV
Raw total energy
-32.0690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.7225
Total magnetisation
5.4371
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs2Pt3 Re3Pt Cs

Computed at

2023-03-18 20:00:33.070865

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: agm005488465).

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 agm005488465
data_agm005488465
_cell_length_a     9.50551
_cell_length_b     9.50551
_cell_length_c     9.50551
_cell_angle_alpha  93.77457
_cell_angle_beta   93.77457
_cell_angle_gamma  150.26605
_cell_volume       411.71618
_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 0.96038 0.83538 1.00000
  Cs2 Cs 0.12500 0.78962 0.16462 1.00000
  Cs3 Cs 0.03962 0.87500 0.66462 1.00000
  Cs4 Cs 0.21038 0.37500 0.33538 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
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