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MgAs2H7

Alexandria ALEX

Alex-ID: agm006201847 · Space group: P1 (#1)

Basic Information

Formula
MgAs2H7
Alex-ID
agm006201847
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.48
ų
Cell a
6.3614
Å
Cell b
4.6894
Å
Cell c
6.8795
Å
α angle
112.02
°
β angle
89.23
°
γ angle
46.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAs2H7
H
7.00 · 70.0%
Mg
1.00 · 10.0%
As
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
0.0743
eV/atom
Corrected total energy
-32.8292
eV
Raw total energy
-32.8292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_603_spg12

Decomposition

AsH9 AsH Mg3As2

Computed at

2023-11-21 06:36:16

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: agm006201847).

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 agm006201847
data_agm006201847
_cell_length_a     6.36137
_cell_length_b     4.68944
_cell_length_c     6.87948
_cell_angle_alpha  112.02217
_cell_angle_beta   89.22987
_cell_angle_gamma  46.92371
_cell_volume       127.48448
_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 0.39963 0.48326 0.39584 1.00000
  H2 H 0.86026 0.12105 0.01011 1.00000
  H3 H 0.90224 0.14477 0.38416 1.00000
  H4 H 0.28324 0.59031 0.50671 1.00000
  H5 H 0.54868 0.81822 0.40212 1.00000
  H6 H 0.04584 0.40783 0.82034 1.00000
  H7 H 0.53088 0.44693 0.82044 1.00000
  Mg1 Mg 0.28130 0.06871 0.95274 1.00000
  As1 As 0.75579 0.94584 0.83564 1.00000
  As2 As 0.89213 0.47308 0.37188 1.00000
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