Navigation

HEAS Data Platform · Materials Science Database

Ce3Ga3Pt

Alexandria ALEX

Alex-ID: agm005963487 · Space group: Imm2 (#44)

Basic Information

Formula
Ce3Ga3Pt
Alex-ID
agm005963487
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
161.14
ų
Cell a
4.4805
Å
Cell b
3.6704
Å
Cell c
10.2175
Å
α angle
100.35
°
β angle
102.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ga3Pt
Ce
3.00 · 42.9%
Ga
3.00 · 42.9%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.6679
eV/atom
Corrected total energy
-37.6528
eV
Raw total energy
-37.6528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.6937
Total magnetisation
2.5983
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

CeGaPt CeGa

Computed at

2023-08-04 23:48:56.895352

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: agm005963487).

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 agm005963487
data_agm005963487
_cell_length_a     4.48052
_cell_length_b     3.67037
_cell_length_c     10.21747
_cell_angle_alpha  100.34719
_cell_angle_beta   102.66543
_cell_angle_gamma  90.00000
_cell_volume       161.13708
_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 0.31124 0.81124 0.62249 1.00000
  Ce2 Ce 0.69537 0.19537 0.39075 1.00000
  Ce3 Ce 0.99460 0.99460 0.98920 1.00000
  Ga1 Ga 0.13935 0.63935 0.27871 1.00000
  Ga2 Ga 0.86045 0.36045 0.72090 1.00000
  Ga3 Ga 0.56534 0.56534 0.13069 1.00000
  Pt1 Pt 0.43364 0.43364 0.86727 1.00000
Get direct link