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CeGaPt4

Alexandria ALEX

Alex-ID: agm003200312 · Space group: P-6m2 (#187)

Basic Information

Formula
CeGaPt4
Alex-ID
agm003200312
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
112.05
ų
Cell a
5.5069
Å
Cell b
5.5069
Å
Cell c
4.2665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGaPt4
Ce
1.00 · 16.7%
Ga
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.7462
eV/atom
Corrected total energy
-37.7928
eV
Raw total energy
-37.7928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3670
Total magnetisation
0.6434
μB

Additional Information

Prototype ID

ABC4_28_spg187

Decomposition

Ce2(GaPt3)3 CePt3

Computed at

2021-12-03 01:13:33.230292

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: agm003200312).

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 agm003200312
data_agm003200312
_cell_length_a     5.50687
_cell_length_b     5.50687
_cell_length_c     4.26655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       112.05153
_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 0.66667 0.33333 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
  Pt2 Pt 0.66899 0.83450 0.50000 1.00000
  Pt3 Pt 0.16550 0.83450 0.50000 1.00000
  Pt4 Pt 0.16550 0.33101 0.50000 1.00000
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