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Ba2La5Pt4

Alexandria ALEX

Alex-ID: agm012597296 · Space group: C2/m (#12)

Basic Information

Formula
Ba2La5Pt4
Alex-ID
agm012597296
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.85
ų
Cell a
9.6727
Å
Cell b
9.6727
Å
Cell c
10.6552
Å
α angle
59.24
°
β angle
59.24
°
γ angle
25.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2La5Pt4
Ba
2.00 · 18.2%
La
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.7876
eV/atom
Corrected total energy
-61.4981
eV
Raw total energy
-61.4981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_748_spg12

Decomposition

La4Pt3 LaPt Ba

Computed at

2024-05-28 08:33:17.112088

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: agm012597296).

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 agm012597296
data_agm012597296
_cell_length_a     9.67273
_cell_length_b     9.67273
_cell_length_c     10.65523
_cell_angle_alpha  59.24165
_cell_angle_beta   59.24165
_cell_angle_gamma  25.07351
_cell_volume       359.85389
_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
  Ba1 Ba 0.55136 0.55136 0.60821 1.00000
  Ba2 Ba 0.44864 0.44864 0.39179 1.00000
  La1 La 0.74222 0.74222 0.68825 1.00000
  La2 La 0.25778 0.25778 0.31175 1.00000
  La3 La 0.84746 0.84746 0.94097 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  La5 La 0.15254 0.15254 0.05903 1.00000
  Pt1 Pt 0.32214 0.32214 0.77607 1.00000
  Pt2 Pt 0.88725 0.88725 0.21263 1.00000
  Pt3 Pt 0.67786 0.67786 0.22393 1.00000
  Pt4 Pt 0.11275 0.11275 0.78737 1.00000
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