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CeGa7Pt2

Alexandria ALEX

Alex-ID: agm002151306 · Space group: I4/mmm (#139)

Basic Information

Formula
CeGa7Pt2
Alex-ID
agm002151306
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.84
ų
Cell a
4.2454
Å
Cell b
4.2456
Å
Cell c
11.0952
Å
α angle
100.80
°
β angle
100.80
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa7Pt2
Ga
7.00 · 70.0%
Ce
1.00 · 10.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.4785
eV/atom
Corrected total energy
-44.0999
eV
Raw total energy
-44.0998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.0935
Total magnetisation
0.3358
μB

Additional Information

Prototype ID

AB2C7_40_spg139

Decomposition

Ga5Pt CeGa5Pt Ce4(Ga8Pt3)3

Computed at

2018-06-05 23:07:35

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: agm002151306).

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 agm002151306
data_agm002151306
_cell_length_a     4.24545
_cell_length_b     4.24557
_cell_length_c     11.09517
_cell_angle_alpha  100.80261
_cell_angle_beta   100.80048
_cell_angle_gamma  89.90641
_cell_volume       192.84301
_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
  Ga1 Ga 0.60106 0.10873 0.21498 1.00000
  Ga2 Ga 0.88981 0.39738 0.78472 1.00000
  Ga3 Ga 0.10738 0.60245 0.21501 1.00000
  Ga4 Ga 0.49893 0.50018 0.00028 1.00000
  Ga5 Ga 0.24680 0.75159 0.49988 1.00000
  Ga6 Ga 0.39626 0.89096 0.78472 1.00000
  Ga7 Ga 0.75029 0.24813 0.49985 1.00000
  Ce1 Ce 0.99869 0.99993 0.99981 1.00000
  Pt1 Pt 0.67980 0.68116 0.36299 1.00000
  Pt2 Pt 0.31730 0.31852 0.63670 1.00000
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