Navigation

HEAS Data Platform · Materials Science Database

LaPr2Be2Pt7

Alexandria ALEX

Alex-ID: agm035965997 · Space group: C2/m (#12)

Basic Information

Formula
LaPr2Be2Pt7
Alex-ID
agm035965997
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.58
ų
Cell a
4.1311
Å
Cell b
4.1311
Å
Cell c
13.4121
Å
α angle
84.24
°
β angle
84.24
°
γ angle
89.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2Be2Pt7
La
1.00 · 8.3%
Pr
2.00 · 16.7%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.9126
eV/atom
Corrected total energy
-75.5146
eV
Raw total energy
-75.5146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_201_spg12

Decomposition

PrBe2Pt3 Pr15Pt32 La3Pt5 La15Pt32

Computed at

2024-11-14 04:10:20.137779

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: agm035965997).

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 agm035965997
data_agm035965997
_cell_length_a     4.13107
_cell_length_b     4.13107
_cell_length_c     13.41213
_cell_angle_alpha  84.24171
_cell_angle_beta   84.24171
_cell_angle_gamma  89.60942
_cell_volume       226.58291
_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
  Pr1 Pr 0.10461 0.10461 0.64854 1.00000
  Pr2 Pr 0.89539 0.89539 0.35146 1.00000
  Be1 Be 0.41853 0.41853 0.25101 1.00000
  Be2 Be 0.58147 0.58147 0.74899 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.62899 0.62899 0.57724 1.00000
  Pt3 Pt 0.37101 0.37101 0.42276 1.00000
  Pt4 Pt 0.55308 0.05440 0.82924 1.00000
  Pt5 Pt 0.05440 0.55308 0.82924 1.00000
  Pt6 Pt 0.94560 0.44692 0.17076 1.00000
  Pt7 Pt 0.44692 0.94560 0.17076 1.00000
Get direct link