Navigation

HEAS Data Platform · Materials Science Database

CeGaPt4

Alexandria ALEX

Alex-ID: agm014528049 · Space group: Cmmm (#65)

Basic Information

Formula
CeGaPt4
Alex-ID
agm014528049
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.17
ų
Cell a
5.2356
Å
Cell b
5.2356
Å
Cell c
4.4676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.89
°

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
0.0124
eV/atom
Formation energy
-0.8385
eV/atom
Corrected total energy
-38.3460
eV
Raw total energy
-38.3460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.4851
Total magnetisation
0.6032
μB

Additional Information

Prototype ID

ABC4_2596_spg8

Decomposition

Ce2(GaPt3)3 CePt3

Computed at

2025-02-26 07:46:00

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: agm014528049).

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 agm014528049
data_agm014528049
_cell_length_a     5.23563
_cell_length_b     5.23563
_cell_length_c     4.46764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.89407
_cell_volume       110.17070
_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 0.91473 0.91473 0.00000 1.00000
  Ga1 Ga 0.41508 0.41508 0.50000 1.00000
  Pt1 Pt 0.57835 0.25112 0.00000 1.00000
  Pt2 Pt 0.25112 0.57835 0.00000 1.00000
  Pt3 Pt 0.41468 0.91482 0.50000 1.00000
  Pt4 Pt 0.91482 0.41468 0.50000 1.00000
Get direct link