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La2CuHPt

Alexandria ALEX

Alex-ID: agm007633052 · Space group: P2_1/m (#11)

Basic Information

Formula
La2CuHPt
Alex-ID
agm007633052
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
211.80
ų
Cell a
4.2566
Å
Cell b
6.4428
Å
Cell c
8.1594
Å
α angle
71.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CuHPt
La
4.00 · 40.0%
Cu
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.6704
eV/atom
Corrected total energy
-53.3892
eV
Raw total energy
-53.3892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.8455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_99_spg63

Decomposition

LaCu2 LaPt LaH2

Computed at

2024-03-16 08:38:03.782329

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: agm007633052).

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 agm007633052
data_agm007633052
_cell_length_a     4.25661
_cell_length_b     6.44279
_cell_length_c     8.15941
_cell_angle_alpha  71.17749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.80047
_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 0.25000 0.28168 0.91177 1.00000
  La2 La 0.25000 0.28699 0.43939 1.00000
  La3 La 0.75000 0.71832 0.08823 1.00000
  La4 La 0.75000 0.71301 0.56061 1.00000
  Cu1 Cu 0.75000 0.15383 0.20330 1.00000
  Cu2 Cu 0.25000 0.84617 0.79670 1.00000
  H1 H 0.75000 0.47591 0.38412 1.00000
  H2 H 0.25000 0.52409 0.61588 1.00000
  Pt1 Pt 0.75000 0.09864 0.73463 1.00000
  Pt2 Pt 0.25000 0.90136 0.26537 1.00000
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