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MgH6C

Alexandria ALEX

Alex-ID: agm079387740 · Space group: Cm (#8)

Basic Information

Formula
MgH6C
Alex-ID
agm079387740
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.44
ų
Cell a
3.7349
Å
Cell b
3.7349
Å
Cell c
8.2324
Å
α angle
63.18
°
β angle
116.82
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH6C
Mg
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.2143
eV/atom
Corrected total energy
-31.9709
eV
Raw total energy
-31.9709
eV

Electronic Structure

Indirect band gap
1.9440
eV
Direct band gap
1.9440
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_384_spg12

Decomposition

H4C MgH2

Computed at

2025-06-27 10:07:56

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: agm079387740).

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 agm079387740
data_agm079387740
_cell_length_a     3.73494
_cell_length_b     3.73494
_cell_length_c     8.23239
_cell_angle_alpha  63.18248
_cell_angle_beta   116.81752
_cell_angle_gamma  90.02987
_cell_volume       88.44444
_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 0.88463 0.11537 0.06404 1.00000
  H1 H 0.10260 0.89740 0.46367 1.00000
  H2 H 0.45143 0.54857 0.46960 1.00000
  H3 H 0.88440 0.61536 0.06409 1.00000
  H4 H 0.63747 0.70579 0.66203 1.00000
  H5 H 0.38464 0.11560 0.06409 1.00000
  H6 H 0.29421 0.36253 0.66203 1.00000
  C1 C 0.37171 0.62829 0.56434 1.00000
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