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Mg2As2H7

Alexandria ALEX

Alex-ID: agm006288138 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Mg2As2H7
Alex-ID
agm006288138
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
216.24
ų
Cell a
6.7328
Å
Cell b
6.7377
Å
Cell c
6.7481
Å
α angle
59.99
°
β angle
59.97
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2As2H7
H
14.00 · 63.6%
As
4.00 · 18.2%
Mg
4.00 · 18.2%

Energy & Stability

Energy above hull
0.5775
eV/atom
Formation energy
0.3401
eV/atom
Corrected total energy
-62.8505
eV
Raw total energy
-62.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.1378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1595_spg1

Decomposition

MgH6 AsH9 Mg3As2

Computed at

2023-12-31 08:18:55

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: agm006288138).

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 agm006288138
data_agm006288138
_cell_length_a     6.73275
_cell_length_b     6.73771
_cell_length_c     6.74808
_cell_angle_alpha  59.98922
_cell_angle_beta   59.96517
_cell_angle_gamma  59.91544
_cell_volume       216.24305
_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
  H1 H 0.24919 0.24929 0.75071 1.00000
  H2 H 0.75117 0.24885 0.24904 1.00000
  H3 H 0.50097 0.99903 0.99924 1.00000
  H4 H 0.99879 0.99890 0.50112 1.00000
  H5 H 0.24994 0.24997 0.25006 1.00000
  H6 H 0.75112 0.24898 0.75080 1.00000
  H7 H 0.99888 0.50101 0.99920 1.00000
  H8 H 0.50111 0.99898 0.50082 1.00000
  H9 H 0.50081 0.50071 0.99929 1.00000
  H10 H 0.99884 0.50115 0.50096 1.00000
  H11 H 0.24889 0.75102 0.24917 1.00000
  H12 H 0.50006 0.50003 0.49994 1.00000
  H13 H 0.24903 0.75097 0.75076 1.00000
  H14 H 0.75121 0.75110 0.24889 1.00000
  As1 As 0.87501 0.87500 0.87499 1.00000
  As2 As 0.87499 0.87500 0.37500 1.00000
  As3 As 0.37500 0.87500 0.87501 1.00000
  As4 As 0.87500 0.37500 0.87500 1.00000
  Mg1 Mg 0.37500 0.87500 0.37500 1.00000
  Mg2 Mg 0.87500 0.37500 0.37500 1.00000
  Mg3 Mg 0.37500 0.37500 0.87500 1.00000
  Mg4 Mg 0.37500 0.37500 0.37500 1.00000
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