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La2MgH2

Alexandria ALEX

Alex-ID: agm073027801 · Space group: Cmcm (#63)

Basic Information

Formula
La2MgH2
Alex-ID
agm073027801
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
227.04
ų
Cell a
9.1720
Å
Cell b
9.1720
Å
Cell c
6.5243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgH2
La
4.00 · 40.0%
Mg
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.3631
eV/atom
Corrected total energy
-39.4887
eV
Raw total energy
-39.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
8.4004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1371_spg2

Decomposition

LaMg LaH2

Computed at

2024-10-28 21:47:32

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: agm073027801).

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 agm073027801
data_agm073027801
_cell_length_a     9.17202
_cell_length_b     9.17202
_cell_length_c     6.52432
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.56506
_cell_volume       227.04331
_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 0.73125 0.26875 0.75000 1.00000
  La2 La 0.26875 0.73125 0.25000 1.00000
  La3 La 0.59386 0.40614 0.25000 1.00000
  La4 La 0.40614 0.59386 0.75000 1.00000
  Mg1 Mg 0.93271 0.06729 0.25000 1.00000
  Mg2 Mg 0.06729 0.93271 0.75000 1.00000
  H1 H 0.71345 0.28655 0.09810 1.00000
  H2 H 0.28655 0.71345 0.90190 1.00000
  H3 H 0.28655 0.71345 0.59810 1.00000
  H4 H 0.71345 0.28655 0.40190 1.00000
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