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LaCe2(GePt)2

Alexandria ALEX

Alex-ID: agm004545845 · Space group: R-3m (#166)

Basic Information

Formula
LaCe2(GePt)2
Alex-ID
agm004545845
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.92
ų
Cell a
4.4343
Å
Cell b
4.4343
Å
Cell c
9.5075
Å
α angle
76.51
°
β angle
76.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(GePt)2
La
1.00 · 14.3%
Ce
2.00 · 28.6%
Ge
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.9166
eV/atom
Corrected total energy
-44.6225
eV
Raw total energy
-44.6225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.0923
Total magnetisation
1.0970
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

CeGePt CePt La4Ge3

Computed at

2022-06-22 03:48:17.060045

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: agm004545845).

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 agm004545845
data_agm004545845
_cell_length_a     4.43435
_cell_length_b     4.43435
_cell_length_c     9.50748
_cell_angle_alpha  76.51428
_cell_angle_beta   76.51428
_cell_angle_gamma  60.00000
_cell_volume       155.92290
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.13865 0.13865 0.58405 1.00000
  Ce2 Ce 0.86135 0.86135 0.41595 1.00000
  Ge1 Ge 0.74108 0.74108 0.77677 1.00000
  Ge2 Ge 0.25892 0.25892 0.22323 1.00000
  Pt1 Pt 0.58666 0.58666 0.24002 1.00000
  Pt2 Pt 0.41334 0.41334 0.75998 1.00000
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