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CaRePt4

Alexandria ALEX

Alex-ID: agm005478418 · Space group: F-43m (#216)

Basic Information

Formula
CaRePt4
Alex-ID
agm005478418
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
106.91
ų
Cell a
5.3274
Å
Cell b
5.3274
Å
Cell c
5.3274
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRePt4
Ca
1.00 · 16.7%
Re
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5755
eV/atom
Formation energy
0.0348
eV/atom
Corrected total energy
-38.5932
eV
Raw total energy
-38.5932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4931
Total magnetisation
3.4615
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

RePt3 Ca2Pt7 Re3Pt

Computed at

2023-03-19 06:55:10.994346

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: agm005478418).

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 agm005478418
data_agm005478418
_cell_length_a     5.32739
_cell_length_b     5.32739
_cell_length_c     5.32739
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       106.91225
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.75000 0.75000 0.75000 1.00000
  Pt1 Pt 0.87380 0.37540 0.37540 1.00000
  Pt2 Pt 0.37540 0.37540 0.87380 1.00000
  Pt3 Pt 0.37540 0.87380 0.37540 1.00000
  Pt4 Pt 0.37540 0.37540 0.37540 1.00000
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