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Ce(GaPt2)4

Alexandria ALEX

Alex-ID: agm003671774 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(GaPt2)4
Alex-ID
agm003671774
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.83
ų
Cell a
5.5295
Å
Cell b
6.8320
Å
Cell c
6.8320
Å
α angle
80.57
°
β angle
66.13
°
γ angle
66.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(GaPt2)4
Ce
1.00 · 7.7%
Ga
4.00 · 30.8%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.6333
eV/atom
Corrected total energy
-74.9879
eV
Raw total energy
-74.9879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3059
Total magnetisation
0.3003
μB

Additional Information

Prototype ID

AB4C8_67_spg139

Decomposition

Ce2(GaPt3)3 GaPt2 GaPt

Computed at

2022-04-20 21:41:09.829501

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: agm003671774).

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 agm003671774
data_agm003671774
_cell_length_a     5.52949
_cell_length_b     6.83203
_cell_length_c     6.83203
_cell_angle_alpha  80.57473
_cell_angle_beta   66.12930
_cell_angle_gamma  66.12930
_cell_volume       215.83194
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.32980 0.67020 1.00000
  Pt2 Pt 1.00000 0.67020 0.32980 1.00000
  Pt3 Pt 0.32980 0.67020 0.67020 1.00000
  Pt4 Pt 0.67020 0.32980 0.32980 1.00000
  Pt5 Pt 0.50000 0.77355 0.22645 1.00000
  Pt6 Pt 0.50000 0.22645 0.77355 1.00000
  Pt7 Pt 0.27355 0.22645 0.22645 1.00000
  Pt8 Pt 0.72645 0.77355 0.77355 1.00000
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