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LaCe3Pt2

Alexandria ALEX

Alex-ID: agm005604773 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LaCe3Pt2
Alex-ID
agm005604773
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
314.63
ų
Cell a
4.9154
Å
Cell b
7.2906
Å
Cell c
8.7795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3Pt2
La
2.00 · 16.7%
Ce
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.7160
eV/atom
Corrected total energy
-78.4020
eV
Raw total energy
-78.4020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
31.6979
Total magnetisation
3.8449
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

CePt Ce LaPt

Computed at

2023-08-29 16:39:03.299772

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: agm005604773).

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 agm005604773
data_agm005604773
_cell_length_a     4.91545
_cell_length_b     7.29061
_cell_length_c     8.77952
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.62801
_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
  La1 La 0.50000 0.48449 0.57003 1.00000
  La2 La 0.50000 0.98449 0.42997 1.00000
  Ce1 Ce 0.00000 0.51724 0.93510 1.00000
  Ce2 Ce 0.00000 0.01724 0.06490 1.00000
  Ce3 Ce 0.50000 0.65161 0.14496 1.00000
  Ce4 Ce 0.50000 0.15161 0.85504 1.00000
  Ce5 Ce 0.00000 0.34598 0.34389 1.00000
  Ce6 Ce 0.00000 0.84598 0.65611 1.00000
  Pt1 Pt 0.50000 0.75653 0.82098 1.00000
  Pt2 Pt 0.50000 0.25653 0.17902 1.00000
  Pt3 Pt 0.00000 0.24415 0.68427 1.00000
  Pt4 Pt 0.00000 0.74415 0.31573 1.00000
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