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Mg2H7S

Alexandria ALEX

Alex-ID: agm006199679 · Space group: P1 (#1)

Basic Information

Formula
Mg2H7S
Alex-ID
agm006199679
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.96
ų
Cell a
7.2628
Å
Cell b
3.3692
Å
Cell c
6.2694
Å
α angle
105.98
°
β angle
51.16
°
γ angle
119.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H7S
H
7.00 · 70.0%
Mg
2.00 · 20.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3022
eV/atom
Formation energy
-0.1681
eV/atom
Corrected total energy
-31.6760
eV
Raw total energy
-31.0125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1046_spg1

Decomposition

MgH6 H2 MgS

Computed at

2023-11-21 06:23:08

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: agm006199679).

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 agm006199679
data_agm006199679
_cell_length_a     7.26277
_cell_length_b     3.36916
_cell_length_c     6.26942
_cell_angle_alpha  105.98348
_cell_angle_beta   51.16276
_cell_angle_gamma  119.42289
_cell_volume       103.96114
_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 0.90728 0.77788 0.32811 1.00000
  H2 H 0.06038 0.82065 0.63077 1.00000
  H3 H 0.45750 0.66709 0.89783 1.00000
  H4 H 0.98193 0.01773 0.35501 1.00000
  H5 H 0.53926 0.05794 0.48690 1.00000
  H6 H 0.37958 0.24494 0.21482 1.00000
  H7 H 0.06290 0.41201 0.63270 1.00000
  Mg1 Mg 0.34315 0.02763 0.86160 1.00000
  Mg2 Mg 0.50229 0.87030 0.20673 1.00000
  S1 S 0.99813 0.16121 0.85371 1.00000
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