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La3Mg3H2

Alexandria ALEX

Alex-ID: agm006358567 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La3Mg3H2
Alex-ID
agm006358567
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
188.69
ų
Cell a
3.4490
Å
Cell b
6.2109
Å
Cell c
8.8095
Å
α angle
90.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg3H2
La
3.00 · 37.5%
Mg
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-27.4436
eV
Raw total energy
-27.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.1481
Total magnetisation
0.2106
μB

Additional Information

Prototype ID

A2B3C3_48_spg12

Decomposition

LaMg LaMg3 LaH2

Computed at

2024-05-29 04:55:00.913145

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: agm006358567).

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 agm006358567
data_agm006358567
_cell_length_a     3.44898
_cell_length_b     6.21085
_cell_length_c     8.80954
_cell_angle_alpha  90.80948
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.69147
_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 0.62520 0.66623 1.00000
  La2 La 0.00000 0.37480 0.33377 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.11892 0.67250 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.88108 0.32750 1.00000
  H1 H 0.50000 0.36916 0.54684 1.00000
  H2 H 0.50000 0.63084 0.45316 1.00000
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