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CaFe5Pt2

Alexandria ALEX

Alex-ID: agm002260141 · Space group: Immm (#71)

Basic Information

Formula
CaFe5Pt2
Alex-ID
agm002260141
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
117.94
ų
Cell a
3.7425
Å
Cell b
6.1194
Å
Cell c
6.1194
Å
α angle
64.51
°
β angle
72.19
°
γ angle
72.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFe5Pt2
Ca
1.00 · 12.5%
Fe
5.00 · 62.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6177
eV/atom
Formation energy
0.2752
eV/atom
Corrected total energy
-54.2899
eV
Raw total energy
-54.2899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
16.7895
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Fe CaPt2

Computed at

2018-09-17 05:21:21

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: agm002260141).

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 agm002260141
data_agm002260141
_cell_length_a     3.74252
_cell_length_b     6.11938
_cell_length_c     6.11938
_cell_angle_alpha  64.50754
_cell_angle_beta   72.19291
_cell_angle_gamma  72.19291
_cell_volume       117.94058
_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
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.61403 0.56416 0.20776 1.00000
  Fe3 Fe 0.38597 0.43584 0.79224 1.00000
  Fe4 Fe 0.38597 0.79224 0.43584 1.00000
  Fe5 Fe 0.61403 0.20776 0.56416 1.00000
  Pt1 Pt 0.74437 0.75547 0.75547 1.00000
  Pt2 Pt 0.25563 0.24453 0.24453 1.00000
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