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La2BePt6

Alexandria ALEX

Alex-ID: agm005751910 · Space group: C2/m (#12)

Basic Information

Formula
La2BePt6
Alex-ID
agm005751910
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.78
ų
Cell a
6.3805
Å
Cell b
6.3805
Å
Cell c
6.1633
Å
α angle
56.68
°
β angle
56.68
°
γ angle
56.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2BePt6
La
2.00 · 22.2%
Be
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.9236
eV/atom
Corrected total energy
-58.4216
eV
Raw total energy
-58.4216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
2.1325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Be5Pt6 LaPt3 La15Pt32

Computed at

2023-07-06 12:06:09.637194

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: agm005751910).

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 agm005751910
data_agm005751910
_cell_length_a     6.38051
_cell_length_b     6.38051
_cell_length_c     6.16325
_cell_angle_alpha  56.67875
_cell_angle_beta   56.67875
_cell_angle_gamma  56.65329
_cell_volume       163.77790
_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 0.24726 0.24726 0.23115 1.00000
  La2 La 0.75274 0.75274 0.76885 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.23776 0.23776 0.74284 1.00000
  Pt2 Pt 0.22951 0.75090 0.24347 1.00000
  Pt3 Pt 0.77049 0.24910 0.75653 1.00000
  Pt4 Pt 0.75090 0.22951 0.24347 1.00000
  Pt5 Pt 0.24910 0.77049 0.75653 1.00000
  Pt6 Pt 0.76224 0.76224 0.25716 1.00000
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