Navigation

HEAS Data Platform · Materials Science Database

La2Pm3Pt4

Alexandria ALEX

Alex-ID: agm005678253 · Space group: P2_1/c (#14)

Basic Information

Formula
La2Pm3Pt4
Alex-ID
agm005678253
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
466.86
ų
Cell a
8.1245
Å
Cell b
7.7599
Å
Cell c
7.8061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3Pt4
La
4.00 · 22.2%
Pm
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.0546
eV/atom
Corrected total energy
-115.9012
eV
Raw total energy
-115.9012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pm5Pt3 La4Pt3 PmPt

Computed at

2023-06-27 08:05:58.285625

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: agm005678253).

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 agm005678253
data_agm005678253
_cell_length_a     8.12454
_cell_length_b     7.75988
_cell_length_c     7.80606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.44361
_cell_volume       466.85820
_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 0.59438 0.20234 0.32088 1.00000
  La2 La 0.90562 0.79766 0.82088 1.00000
  La3 La 0.40562 0.79766 0.67912 1.00000
  La4 La 0.09438 0.20234 0.17912 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.75062 0.24280 0.83437 1.00000
  Pm4 Pm 0.74938 0.75720 0.33437 1.00000
  Pm5 Pm 0.24938 0.75720 0.16563 1.00000
  Pm6 Pm 0.25062 0.24280 0.66563 1.00000
  Pt1 Pt 0.87034 0.09459 0.53237 1.00000
  Pt2 Pt 0.62966 0.90541 0.03237 1.00000
  Pt3 Pt 0.12966 0.90541 0.46763 1.00000
  Pt4 Pt 0.37034 0.09459 0.96763 1.00000
  Pt5 Pt 0.87396 0.49592 0.13184 1.00000
  Pt6 Pt 0.62604 0.50408 0.63184 1.00000
  Pt7 Pt 0.12604 0.50408 0.86816 1.00000
  Pt8 Pt 0.37396 0.49592 0.36816 1.00000
Get direct link