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MgHCl

Alexandria ALEX

Alex-ID: agm006717469 · Space group: R-3m (#166)

Basic Information

Formula
MgHCl
Alex-ID
agm006717469
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
102.62
ų
Cell a
9.2848
Å
Cell b
9.2848
Å
Cell c
9.2848
Å
α angle
22.48
°
β angle
22.48
°
γ angle
22.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHCl
Mg
2.00 · 33.3%
H
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-1.1994
eV/atom
Corrected total energy
-19.3728
eV
Raw total energy
-19.3728
eV

Electronic Structure

Indirect band gap
3.0185
eV
Direct band gap
4.5625
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_462_spg12

Decomposition

MgH2 MgCl2

Computed at

2024-04-22 10:36:03.112591

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: agm006717469).

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 agm006717469
data_agm006717469
_cell_length_a     9.28479
_cell_length_b     9.28479
_cell_length_c     9.28479
_cell_angle_alpha  22.47717
_cell_angle_beta   22.47717
_cell_angle_gamma  22.47717
_cell_volume       102.61761
_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 0.88117 0.88117 0.88117 1.00000
  Mg2 Mg 0.11883 0.11883 0.11883 1.00000
  H1 H 0.81025 0.81025 0.81025 1.00000
  H2 H 0.18975 0.18975 0.18975 1.00000
  Cl1 Cl 0.59826 0.59826 0.59826 1.00000
  Cl2 Cl 0.40174 0.40174 0.40174 1.00000
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