Navigation

HEAS Data Platform · Materials Science Database

CaLa(CePt2)2

Alexandria ALEX

Alex-ID: agm004850477 · Space group: Fmm2 (#42)

Basic Information

Formula
CaLa(CePt2)2
Alex-ID
agm004850477
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
198.68
ų
Cell a
5.8642
Å
Cell b
5.8642
Å
Cell c
7.2516
Å
α angle
116.36
°
β angle
116.36
°
γ angle
84.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa(CePt2)2
Ca
1.00 · 12.5%
La
1.00 · 12.5%
Ce
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.9713
eV/atom
Corrected total energy
-50.9199
eV
Raw total energy
-50.9199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.2380
Total magnetisation
1.1989
μB

Additional Information

Prototype ID

ABC2D4_400_spg23

Decomposition

CaCe2Pt3 LaPt

Computed at

2022-07-18 01:48:38.571648

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: agm004850477).

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 agm004850477
data_agm004850477
_cell_length_a     5.86416
_cell_length_b     5.86416
_cell_length_c     7.25157
_cell_angle_alpha  116.35876
_cell_angle_beta   116.35876
_cell_angle_gamma  84.37192
_cell_volume       198.68229
_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 0.49835 0.49835 0.00000 1.00000
  La1 La 0.92127 0.92127 1.00000 1.00000
  Ce1 Ce 0.16671 0.66671 0.50000 1.00000
  Ce2 Ce 0.66671 0.16671 0.50000 1.00000
  Pt1 Pt 0.01188 0.40472 0.00000 1.00000
  Pt2 Pt 0.40472 0.01188 0.00000 1.00000
  Pt3 Pt 0.17130 0.17130 0.51491 1.00000
  Pt4 Pt 0.65639 0.65639 0.48509 1.00000
Get direct link