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La2H2Pt5

Alexandria ALEX

Alex-ID: agm007072467 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2H2Pt5
Alex-ID
agm007072467
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.37
ų
Cell a
6.8752
Å
Cell b
6.8752
Å
Cell c
5.4668
Å
α angle
81.90
°
β angle
81.90
°
γ angle
38.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2H2Pt5
La
2.00 · 22.2%
H
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.6953
eV/atom
Corrected total energy
-53.0321
eV
Raw total energy
-53.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0919
eV
DOS at Fermi level
2.5052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_571_spg2

Decomposition

LaPt3 LaH4Pt

Computed at

2024-03-15 15:34:41.943470

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: agm007072467).

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 agm007072467
data_agm007072467
_cell_length_a     6.87524
_cell_length_b     6.87524
_cell_length_c     5.46681
_cell_angle_alpha  81.89531
_cell_angle_beta   81.89531
_cell_angle_gamma  38.30295
_cell_volume       158.37373
_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 0.86228 0.86228 0.59893 1.00000
  La2 La 0.13772 0.13772 0.40107 1.00000
  H1 H 0.53859 0.53859 0.61086 1.00000
  H2 H 0.46141 0.46141 0.38914 1.00000
  Pt1 Pt 0.61421 0.61421 0.82532 1.00000
  Pt2 Pt 0.38579 0.38579 0.17468 1.00000
  Pt3 Pt 0.77592 0.77592 0.11936 1.00000
  Pt4 Pt 0.22408 0.22408 0.88064 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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