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La2Ce2Pt15

Alexandria ALEX

Alex-ID: agm003300944 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Ce2Pt15
Alex-ID
agm003300944
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
357.09
ų
Cell a
7.1532
Å
Cell b
7.1532
Å
Cell c
7.1532
Å
α angle
82.37
°
β angle
82.37
°
γ angle
82.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce2Pt15
La
2.00 · 10.5%
Ce
2.00 · 10.5%
Pt
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.7069
eV/atom
Corrected total energy
-126.4750
eV
Raw total energy
-126.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.6319
Total magnetisation
0.7378
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

LaPt5 CePt3 La2Pt7

Computed at

2022-01-18 00:26:28.585989

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: agm003300944).

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 agm003300944
data_agm003300944
_cell_length_a     7.15320
_cell_length_b     7.15320
_cell_length_c     7.15320
_cell_angle_alpha  82.37181
_cell_angle_beta   82.37181
_cell_angle_gamma  82.37181
_cell_volume       357.08993
_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 0.35654 0.35654 0.35654 1.00000
  La2 La 0.64346 0.64346 0.64346 1.00000
  Ce1 Ce 0.09958 0.09958 0.09958 1.00000
  Ce2 Ce 0.90042 0.90042 0.90042 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.68308 0.31692 1.00000
  Pt5 Pt 0.68308 0.31692 0.00000 1.00000
  Pt6 Pt 0.31692 0.00000 0.68308 1.00000
  Pt7 Pt 0.31692 0.68308 0.00000 1.00000
  Pt8 Pt 0.68308 0.00000 0.31692 1.00000
  Pt9 Pt 0.00000 0.31692 0.68308 1.00000
  Pt10 Pt 0.16179 0.65557 0.65557 1.00000
  Pt11 Pt 0.65557 0.65557 0.16179 1.00000
  Pt12 Pt 0.65557 0.16179 0.65557 1.00000
  Pt13 Pt 0.83821 0.34443 0.34443 1.00000
  Pt14 Pt 0.34443 0.34443 0.83821 1.00000
  Pt15 Pt 0.34443 0.83821 0.34443 1.00000
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