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Ca3Ce3Pt4

Alexandria ALEX

Alex-ID: agm005684344 · Space group: Amm2 (#38)

Basic Information

Formula
Ca3Ce3Pt4
Alex-ID
agm005684344
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
251.41
ų
Cell a
3.9262
Å
Cell b
8.0032
Å
Cell c
8.0032
Å
α angle
91.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ce3Pt4
Ca
3.00 · 30.0%
Ce
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.8509
eV/atom
Corrected total energy
-56.6686
eV
Raw total energy
-56.6686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
20.7893
Total magnetisation
2.7786
μB

Additional Information

Prototype ID

A3B3C4_23_spg38

Decomposition

Ca5Pt2 CePt Ce

Computed at

2023-06-29 08:24:39.295667

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: agm005684344).

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 agm005684344
data_agm005684344
_cell_length_a     3.92622
_cell_length_b     8.00325
_cell_length_c     8.00325
_cell_angle_alpha  91.34202
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.41298
_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
  Ca1 Ca 0.00000 0.49186 0.99539 1.00000
  Ca2 Ca 0.00000 0.00461 0.50814 1.00000
  Ca3 Ca 0.50000 0.15716 0.84284 1.00000
  Ce1 Ce 0.50000 0.84470 0.15530 1.00000
  Ce2 Ce 0.50000 0.34348 0.34096 1.00000
  Ce3 Ce 0.50000 0.65904 0.65652 1.00000
  Pt1 Pt 0.00000 0.64523 0.35477 1.00000
  Pt2 Pt 0.00000 0.37458 0.62542 1.00000
  Pt3 Pt 0.00000 0.84655 0.86721 1.00000
  Pt4 Pt 0.00000 0.13279 0.15345 1.00000
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