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LaPm2Pt

Alexandria ALEX

Alex-ID: agm003618924 · Space group: Cmcm (#63)

Basic Information

Formula
LaPm2Pt
Alex-ID
agm003618924
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
241.91
ų
Cell a
3.9294
Å
Cell b
6.4298
Å
Cell c
10.0550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2Pt
La
2.00 · 25.0%
Pm
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.6014
eV/atom
Corrected total energy
-45.8448
eV
Raw total energy
-45.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
12.1515
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

Pm3Pt La7Pt3 Pm

Computed at

2022-04-14 14:24:33.346137

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: agm003618924).

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 agm003618924
data_agm003618924
_cell_length_a     3.92944
_cell_length_b     6.42980
_cell_length_c     10.05497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.78253
_cell_volume       241.90604
_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 0.42175 0.84449 0.25000 1.00000
  La2 La 0.57825 0.15551 0.75000 1.00000
  Pm1 Pm 0.13964 0.27927 0.43657 1.00000
  Pm2 Pm 0.86036 0.72073 0.56343 1.00000
  Pm3 Pm 0.86036 0.72073 0.93657 1.00000
  Pm4 Pm 0.13964 0.27927 0.06343 1.00000
  Pt1 Pt 0.73342 0.46738 0.25000 1.00000
  Pt2 Pt 0.26658 0.53262 0.75000 1.00000
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