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Mg8H4S

Alexandria ALEX

Alex-ID: agm097617447 · Space group: P1 (#1)

Basic Information

Formula
Mg8H4S
Alex-ID
agm097617447
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.06
ų
Cell a
3.3594
Å
Cell b
8.6816
Å
Cell c
8.3826
Å
α angle
110.26
°
β angle
101.31
°
γ angle
90.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8H4S
Mg
8.00 · 61.5%
H
4.00 · 30.8%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
-0.1331
eV/atom
Corrected total energy
-31.5729
eV
Raw total energy
-30.9094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0708
eV
DOS at Fermi level
3.1316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_822_spg1

Decomposition

MgH2 Mg MgS

Computed at

2025-04-29 22:36:18

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: agm097617447).

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 agm097617447
data_agm097617447
_cell_length_a     3.35935
_cell_length_b     8.68157
_cell_length_c     8.38258
_cell_angle_alpha  110.26455
_cell_angle_beta   101.31240
_cell_angle_gamma  90.61435
_cell_volume       224.06180
_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 0.23556 0.65606 0.09560 1.00000
  Mg2 Mg 0.38698 0.30258 0.39750 1.00000
  Mg3 Mg 0.04739 0.36709 0.71756 1.00000
  Mg4 Mg 0.45729 0.01206 0.53659 1.00000
  Mg5 Mg 0.79494 0.98573 0.19268 1.00000
  Mg6 Mg 0.89947 0.64428 0.42423 1.00000
  Mg7 Mg 0.59042 0.68477 0.78453 1.00000
  Mg8 Mg 0.71967 0.34167 0.09287 1.00000
  H1 H 0.21203 0.99203 0.87120 1.00000
  H2 H 0.15342 0.38065 0.96331 1.00000
  H3 H 0.46758 0.70546 0.55919 1.00000
  H4 H 0.93429 0.89185 0.49510 1.00000
  S1 S 0.60096 0.03576 0.86964 1.00000
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