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Li5Mg2As3H2

Alexandria ALEX

Alex-ID: agm006428016 · Space group: I4/mmm (#139)

Basic Information

Formula
Li5Mg2As3H2
Alex-ID
agm006428016
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.45
ų
Cell a
11.5640
Å
Cell b
11.5640
Å
Cell c
11.5640
Å
α angle
160.66
°
β angle
160.66
°
γ angle
27.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mg2As3H2
Li
5.00 · 41.7%
Mg
2.00 · 16.7%
As
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.5205
eV/atom
Corrected total energy
-39.4327
eV
Raw total energy
-39.4327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_12_spg139

Decomposition

LiH LiMgAs Li3As AsH9

Computed at

2024-02-26 23:52:40

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: agm006428016).

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 agm006428016
data_agm006428016
_cell_length_a     11.56401
_cell_length_b     11.56401
_cell_length_c     11.56401
_cell_angle_alpha  160.66493
_cell_angle_beta   160.66493
_cell_angle_gamma  27.47690
_cell_volume       169.44956
_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
  Li1 Li 0.59179 0.09179 0.50000 1.00000
  Li2 Li 0.40821 0.90821 0.50000 1.00000
  Li3 Li 0.09179 0.59179 0.50000 1.00000
  Li4 Li 0.90821 0.40821 0.50000 1.00000
  Li5 Li 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.69910 0.69910 0.00000 1.00000
  Mg2 Mg 0.30090 0.30090 0.00000 1.00000
  As1 As 0.18018 0.18018 0.00000 1.00000
  As2 As 0.81982 0.81982 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.40578 0.40578 0.00000 1.00000
  H2 H 0.59422 0.59422 0.00000 1.00000
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