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La2MoH7

Alexandria ALEX

Alex-ID: agm006205451 · Space group: R-3m (#166)

Basic Information

Formula
La2MoH7
Alex-ID
agm006205451
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.30
ų
Cell a
5.0573
Å
Cell b
5.0575
Å
Cell c
7.6751
Å
α angle
109.18
°
β angle
70.82
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MoH7
H
7.00 · 70.0%
La
2.00 · 20.0%
Mo
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-0.4068
eV/atom
Corrected total energy
-47.4320
eV
Raw total energy
-47.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
7.9368
Total magnetisation
1.0093
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

MoH LaH3

Computed at

2024-02-06 15:32:53

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: agm006205451).

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 agm006205451
data_agm006205451
_cell_length_a     5.05733
_cell_length_b     5.05751
_cell_length_c     7.67512
_cell_angle_alpha  109.18220
_cell_angle_beta   70.82348
_cell_angle_gamma  120.00240
_cell_volume       157.29854
_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
  H1 H 0.10308 0.75618 0.13803 1.00000
  H2 H 0.84345 0.95539 0.85555 1.00000
  H3 H 0.37367 0.48562 0.85567 1.00000
  H4 H 0.10318 0.22582 0.13786 1.00000
  H5 H 0.47331 0.85568 0.49684 1.00000
  H6 H 0.57277 0.22585 0.13795 1.00000
  H7 H 0.84334 0.48562 0.85571 1.00000
  La1 La 0.36677 0.96206 0.81541 1.00000
  La2 La 0.57961 0.74944 0.17830 1.00000
  Mo1 Mo 0.97322 0.35573 0.99684 1.00000
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