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Ca2CePt3

Alexandria ALEX

Alex-ID: agm040200731 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2CePt3
Alex-ID
agm040200731
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
132.17
ų
Cell a
7.9108
Å
Cell b
7.9108
Å
Cell c
3.5229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CePt3
Ca
2.00 · 33.3%
Ce
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.9473
eV/atom
Corrected total energy
-33.8858
eV
Raw total energy
-33.8858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
6.7193
Total magnetisation
0.4630
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

Ca3CePt4 CaCePt2

Computed at

2025-04-13 15:13:35

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: agm040200731).

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 agm040200731
data_agm040200731
_cell_length_a     7.91083
_cell_length_b     7.91083
_cell_length_c     3.52293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16688
_cell_volume       132.16823
_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 0.17212 0.82788 0.50000 1.00000
  Ca2 Ca 0.82788 0.17212 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.65249 0.34751 0.00000 1.00000
  Pt3 Pt 0.34751 0.65249 0.00000 1.00000
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