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La3Be2Pt7

Alexandria ALEX

Alex-ID: agm024260328 · Space group: Cmmm (#65)

Basic Information

Formula
La3Be2Pt7
Alex-ID
agm024260328
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.74
ų
Cell a
13.1794
Å
Cell b
13.1794
Å
Cell c
4.1331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Be2Pt7
La
3.00 · 25.0%
Be
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.9869
eV/atom
Corrected total energy
-76.6940
eV
Raw total energy
-76.6939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_182_spg10

Decomposition

La3Pt5 La15Pt32 LaBe2Pt3

Computed at

2024-11-01 14:14:15.340336

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: agm024260328).

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 agm024260328
data_agm024260328
_cell_length_a     13.17937
_cell_length_b     13.17937
_cell_length_c     4.13313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.67283
_cell_volume       225.74104
_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
  La2 La 0.82217 0.17783 0.00000 1.00000
  La3 La 0.17783 0.82217 0.00000 1.00000
  Be1 Be 0.62681 0.37319 0.50000 1.00000
  Be2 Be 0.37319 0.62681 0.50000 1.00000
  Pt1 Pt 0.08635 0.91365 0.50000 1.00000
  Pt2 Pt 0.71520 0.28480 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.91365 0.08635 0.50000 1.00000
  Pt5 Pt 0.41378 0.58622 0.00000 1.00000
  Pt6 Pt 0.58622 0.41378 0.00000 1.00000
  Pt7 Pt 0.28480 0.71520 0.50000 1.00000
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