Navigation

HEAS Data Platform · Materials Science Database

La6In2HO

Alexandria ALEX

Alex-ID: agm007239166 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
La6In2HO
Alex-ID
agm007239166
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
267.77
ų
Cell a
7.2348
Å
Cell b
7.2348
Å
Cell c
7.2348
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6In2HO
La
6.00 · 60.0%
In
2.00 · 20.0%
H
1.00 · 10.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.9636
eV/atom
Corrected total energy
-52.9377
eV
Raw total energy
-52.2354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5387
Total magnetisation
-0.0055
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

La2InH2 La3In La3InO LaH2

Computed at

2025-02-05 10:04:19

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: agm007239166).

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 agm007239166
data_agm007239166
_cell_length_a     7.23480
_cell_length_b     7.23480
_cell_length_c     7.23480
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       267.77112
_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 0.24569 0.75431 0.24569 1.00000
  La2 La 0.75431 0.75431 0.24569 1.00000
  La3 La 0.75431 0.24569 0.24569 1.00000
  La4 La 0.24569 0.75431 0.75431 1.00000
  La5 La 0.24569 0.24569 0.75431 1.00000
  La6 La 0.75431 0.24569 0.75431 1.00000
  In1 In 0.25000 0.25000 0.25000 1.00000
  In2 In 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
Get direct link