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Cs2ZrPt

Alexandria ALEX

Alex-ID: agm005496824 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ZrPt
Alex-ID
agm005496824
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
451.05
ų
Cell a
9.7238
Å
Cell b
9.7238
Å
Cell c
9.7238
Å
α angle
93.98
°
β angle
93.98
°
γ angle
149.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrPt
Cs
4.00 · 50.0%
Zr
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0712
eV/atom
Formation energy
0.5360
eV/atom
Corrected total energy
-28.4097
eV
Raw total energy
-28.4097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0652
Total magnetisation
3.9438
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

ZrPt Cs

Computed at

2023-03-20 10:48:12.562358

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: agm005496824).

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 agm005496824
data_agm005496824
_cell_length_a     9.72382
_cell_length_b     9.72382
_cell_length_c     9.72382
_cell_angle_alpha  93.98478
_cell_angle_beta   93.98478
_cell_angle_gamma  149.43096
_cell_volume       451.05256
_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 0.96714 0.84214 1.00000
  Cs2 Cs 0.12500 0.78286 0.15786 1.00000
  Cs3 Cs 0.03286 0.87500 0.65786 1.00000
  Cs4 Cs 0.21714 0.37500 0.34214 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 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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