Navigation

HEAS Data Platform · Materials Science Database

La(BePt)2

Alexandria ALEX

Alex-ID: agm014809934 · Space group: I4/mmm (#139)

Basic Information

Formula
La(BePt)2
Alex-ID
agm014809934
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.71
ų
Cell a
5.7846
Å
Cell b
5.7846
Å
Cell c
5.7846
Å
α angle
138.93
°
β angle
138.93
°
γ angle
59.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(BePt)2
La
1.00 · 20.0%
Be
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.7896
eV/atom
Corrected total energy
-28.5038
eV
Raw total energy
-28.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6510
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C2_419_spg12

Decomposition

Be5Pt LaBe2Pt3 LaPt

Computed at

2025-04-16 19:27:32

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: agm014809934).

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 agm014809934
data_agm014809934
_cell_length_a     5.78458
_cell_length_b     5.78458
_cell_length_c     5.78458
_cell_angle_alpha  138.93351
_cell_angle_beta   138.93351
_cell_angle_gamma  59.47625
_cell_volume       82.70716
_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
  Be1 Be 0.63345 0.63345 0.00000 1.00000
  Be2 Be 0.36655 0.36655 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
Get direct link