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La2(MgH3)3

Alexandria ALEX

Alex-ID: agm006201236 · Space group: P1 (#1)

Basic Information

Formula
La2(MgH3)3
Alex-ID
agm006201236
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.32
ų
Cell a
7.2629
Å
Cell b
6.8508
Å
Cell c
9.9836
Å
α angle
92.44
°
β angle
53.49
°
γ angle
138.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(MgH3)3
La
2.00 · 14.3%
Mg
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.3736
eV/atom
Corrected total energy
-49.0269
eV
Raw total energy
-49.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1427_spg1

Decomposition

LaMg2H7 LaH3 Mg

Computed at

2024-02-02 03:12:55

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: agm006201236).

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 agm006201236
data_agm006201236
_cell_length_a     7.26289
_cell_length_b     6.85079
_cell_length_c     9.98362
_cell_angle_alpha  92.44447
_cell_angle_beta   53.49006
_cell_angle_gamma  138.04685
_cell_volume       178.32371
_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 0.55142 0.77031 0.58781 1.00000
  La2 La 0.51879 0.26249 0.41541 1.00000
  Mg1 Mg 0.48100 0.72243 0.95489 1.00000
  Mg2 Mg 0.72372 0.85001 0.16435 1.00000
  Mg3 Mg 0.60585 0.35745 0.05435 1.00000
  H1 H 0.95977 0.90868 0.23158 1.00000
  H2 H 0.77440 0.11204 0.29374 1.00000
  H3 H 0.47993 0.98452 0.02743 1.00000
  H4 H 0.15678 0.77107 0.71015 1.00000
  H5 H 0.07017 0.24649 0.57322 1.00000
  H6 H 0.02911 0.82702 0.40910 1.00000
  H7 H 0.12763 0.14327 0.75607 1.00000
  H8 H 0.04668 0.53575 0.99492 1.00000
  H9 H 0.47474 0.50848 0.82699 1.00000
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