Mg(H4C)2

Alexandria ALEX

Alex-ID: agm005962262 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Mg(H4C)2

Alex-ID

agm005962262

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

342.62

Å³

Cell a

9.2385

Cell b

8.8313

Cell c

7.8021

α angle

96.72

β angle

53.70

γ angle

58.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(H4C)2

2.00 · 9.1%

16.00 · 72.7%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.1103

eV/atom

Formation energy

-0.2312

eV/atom

Corrected total energy

-97.0069

Raw total energy

-97.0069

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0259

DOS at Fermi level

1.2754

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_1152_spg15

Decomposition

H4C Mg

Computed at

2023-07-11 14:31:31.340468

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: agm005962262).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005962262
data_agm005962262
_cell_length_a     9.23847
_cell_length_b     8.83131
_cell_length_c     7.80211
_cell_angle_alpha  96.72184
_cell_angle_beta   53.69744
_cell_angle_gamma  58.46275
_cell_volume       342.61831
_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 0.24924 0.75000 0.25000 1.00000
  Mg2 Mg 0.75076 0.25000 0.75000 1.00000
  H1 H 0.27353 0.88417 0.67521 1.00000
  H2 H 0.14371 0.19568 0.18788 1.00000
  H3 H 0.56085 0.90579 0.12054 1.00000
  H4 H 0.42037 0.21248 0.50177 1.00000
  H5 H 0.43915 0.09421 0.87946 1.00000
  H6 H 0.13462 0.28752 0.99823 1.00000
  H7 H 0.57963 0.78752 0.49823 1.00000
  H8 H 0.41282 0.40579 0.62054 1.00000
  H9 H 0.86538 0.71248 0.00177 1.00000
  H10 H 0.83291 0.61583 0.82479 1.00000
  H11 H 0.47273 0.69568 0.68788 1.00000
  H12 H 0.52727 0.30432 0.31212 1.00000
  H13 H 0.16709 0.38417 0.17521 1.00000
  H14 H 0.58718 0.59421 0.37946 1.00000
  H15 H 0.72647 0.11583 0.32479 1.00000
  H16 H 0.85629 0.80432 0.81212 1.00000
  C1 C 0.77890 0.75941 0.93987 1.00000
  C2 C 0.52181 0.25941 0.43987 1.00000
  C3 C 0.47819 0.74059 0.56013 1.00000
  C4 C 0.22110 0.24059 0.06013 1.00000

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