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Mg2AsHO6

Alexandria ALEX

Alex-ID: agm007614654 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Mg2AsHO6
Alex-ID
agm007614654
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
119.44
ų
Cell a
5.3330
Å
Cell b
5.3330
Å
Cell c
4.9600
Å
α angle
66.95
°
β angle
66.95
°
γ angle
81.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AsHO6
Mg
2.00 · 20.0%
As
1.00 · 10.0%
H
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-2.0158
eV/atom
Corrected total energy
-60.9855
eV
Raw total energy
-56.7717
eV

Electronic Structure

Indirect band gap
2.9828
eV
Direct band gap
2.9828
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0390
μB

Additional Information

Prototype ID

ABC2D6_32_spg12

Decomposition

Mg7As6(HO6)4 Mg2AsHO5 MgO8 H2O

Computed at

2024-07-10 00:07:25.181486

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: agm007614654).

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 agm007614654
data_agm007614654
_cell_length_a     5.33295
_cell_length_b     5.33295
_cell_length_c     4.96000
_cell_angle_alpha  66.95284
_cell_angle_beta   66.95284
_cell_angle_gamma  81.21150
_cell_volume       119.44429
_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
  Mg1 Mg 0.05325 0.58958 0.72812 1.00000
  Mg2 Mg 0.58958 0.05325 0.72812 1.00000
  As1 As 0.02370 0.02370 0.02827 1.00000
  H1 H 0.43246 0.43246 0.15829 1.00000
  O1 O 0.70021 0.70021 0.04630 1.00000
  O2 O 0.49171 0.49171 0.29116 1.00000
  O3 O 0.25924 0.25924 0.95345 1.00000
  O4 O 0.83509 0.24367 0.81718 1.00000
  O5 O 0.87710 0.87710 0.42986 1.00000
  O6 O 0.24367 0.83509 0.81718 1.00000
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