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La2H6Pt2Rh

Alexandria ALEX

Alex-ID: agm006580205 · Space group: C2/m (#12)

Basic Information

Formula
La2H6Pt2Rh
Alex-ID
agm006580205
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.93
ų
Cell a
6.0257
Å
Cell b
6.0257
Å
Cell c
6.6087
Å
α angle
55.53
°
β angle
55.53
°
γ angle
45.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2H6Pt2Rh
La
2.00 · 18.2%
H
6.00 · 54.5%
Pt
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.6001
eV/atom
Corrected total energy
-55.4224
eV
Raw total energy
-55.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_187_spg166

Decomposition

LaH4Pt LaPt3 La15Pt32 LaH5Rh

Computed at

2024-02-28 18:31:16.791150

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: agm006580205).

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 agm006580205
data_agm006580205
_cell_length_a     6.02568
_cell_length_b     6.02568
_cell_length_c     6.60869
_cell_angle_alpha  55.53392
_cell_angle_beta   55.53392
_cell_angle_gamma  45.89605
_cell_volume       135.92732
_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 0.29390 0.29390 0.70815 1.00000
  La2 La 0.70610 0.70610 0.29185 1.00000
  H1 H 0.20778 0.20778 0.16584 1.00000
  H2 H 0.82402 0.36457 0.72862 1.00000
  H3 H 0.63543 0.17598 0.27138 1.00000
  H4 H 0.17598 0.63543 0.27138 1.00000
  H5 H 0.36457 0.82402 0.72862 1.00000
  H6 H 0.79222 0.79222 0.83416 1.00000
  Pt1 Pt 0.02588 0.02588 0.25841 1.00000
  Pt2 Pt 0.97412 0.97412 0.74159 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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