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La(MoH4)2

Alexandria ALEX

Alex-ID: agm007309382 · Space group: C2/m (#12)

Basic Information

Formula
La(MoH4)2
Alex-ID
agm007309382
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.56
ų
Cell a
3.7441
Å
Cell b
5.2158
Å
Cell c
5.2167
Å
α angle
64.06
°
β angle
90.98
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(MoH4)2
La
1.00 · 9.1%
Mo
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.2163
eV/atom
Corrected total energy
-54.8871
eV
Raw total energy
-54.8871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_286_spg12

Decomposition

Mo2H3 LaH3 H2

Computed at

2024-02-08 10:44:23

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: agm007309382).

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 agm007309382
data_agm007309382
_cell_length_a     3.74410
_cell_length_b     5.21581
_cell_length_c     5.21668
_cell_angle_alpha  64.06396
_cell_angle_beta   90.97844
_cell_angle_gamma  88.95778
_cell_volume       91.56277
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50001 0.67506 0.67507 1.00000
  Mo2 Mo 0.49999 0.32494 0.32493 1.00000
  H1 H 0.48294 0.31264 0.97472 1.00000
  H2 H 0.48341 0.02520 0.68740 1.00000
  H3 H 0.74909 0.42344 0.57637 1.00000
  H4 H 1.00000 0.28770 0.28607 1.00000
  H5 H 0.00000 0.71230 0.71393 1.00000
  H6 H 0.25091 0.57656 0.42363 1.00000
  H7 H 0.51659 0.97480 0.31260 1.00000
  H8 H 0.51706 0.68736 0.02528 1.00000
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