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LaScH6

Alexandria ALEX

Alex-ID: agm076139760 · Space group: F222 (#22)

Alexandria Database API

Basic Information

Formula
LaScH6
Alex-ID
agm076139760
Elements
3
Sites
8
Space group
F222 (#22)
Crystal system
orthorhombic
Volume
75.34
ų
Cell a
6.7285
Å
Cell b
6.2010
Å
Cell c
3.8091
Å
α angle
80.63
°
β angle
65.41
°
γ angle
33.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaScH6
La
1.00 · 12.5%
Sc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.5768
eV/atom
Corrected total energy
-35.3115
eV
Raw total energy
-35.3115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5065
eV
DOS at Fermi level
0.3249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2_spg12

Decomposition

ScH3 LaH3

Computed at

2025-06-26 12:09:04

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: agm076139760).

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 agm076139760
data_agm076139760
_cell_length_a     6.72850
_cell_length_b     6.20105
_cell_length_c     3.80910
_cell_angle_alpha  80.63212
_cell_angle_beta   65.41127
_cell_angle_gamma  33.95661
_cell_volume       75.33983
_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 0.75000 0.75000 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16287 0.53711 0.99607 1.00000
  H2 H 0.53711 0.16287 0.30394 1.00000
  H3 H 0.30394 0.99607 0.53711 1.00000
  H4 H 0.94609 0.94609 0.55391 1.00000
  H5 H 0.99607 0.30394 0.16287 1.00000
  H6 H 0.55391 0.55391 0.94609 1.00000
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