Mg4MnH8

Alexandria ALEX

Alex-ID: agm094044983 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula

Mg4MnH8

Alex-ID

agm094044983

Elements

Sites

Space group

P4_2/n (#86)

Crystal system

tetragonal

Volume

251.79

Å³

Cell a

4.5393

Cell b

7.4493

Cell c

7.4462

α angle

90.02

β angle

89.95

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg4MnH8

8.00 · 30.8%

2.00 · 7.7%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.2439

eV/atom

Formation energy

-0.0728

eV/atom

Corrected total energy

-84.8243

Raw total energy

-84.8243

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0072

DOS at Fermi level

4.7063

Total magnetisation

6.1099

μB

Additional Information

Prototype ID

AB4C8_1036_spg86

Decomposition

Mg3MnH7 Mg MgH2

Computed at

2025-05-27 07:53:07

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: agm094044983).

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 agm094044983
data_agm094044983
_cell_length_a     4.53927
_cell_length_b     7.44932
_cell_length_c     7.44619
_cell_angle_alpha  90.02310
_cell_angle_beta   89.94507
_cell_angle_gamma  89.95838
_cell_volume       251.78860
_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 0.51219 0.73982 0.88271 1.00000
  Mg2 Mg 0.01187 0.61720 0.23933 1.00000
  Mg3 Mg 0.51214 0.25963 0.11712 1.00000
  Mg4 Mg 0.01177 0.38291 0.76031 1.00000
  Mg5 Mg 0.99046 0.76044 0.61659 1.00000
  Mg6 Mg 0.48975 0.88299 0.26125 1.00000
  Mg7 Mg 0.98947 0.23909 0.38300 1.00000
  Mg8 Mg 0.49014 0.11687 0.73853 1.00000
  Mn1 Mn 0.00021 0.00009 0.99969 1.00000
  Mn2 Mn 0.49974 0.50009 0.49982 1.00000
  H1 H 0.35738 0.33568 0.89479 1.00000
  H2 H 0.85990 0.60574 0.83806 1.00000
  H3 H 0.35887 0.66353 0.10563 1.00000
  H4 H 0.85748 0.39432 0.16435 1.00000
  H5 H 0.14055 0.16197 0.60644 1.00000
  H6 H 0.64052 0.89298 0.66101 1.00000
  H7 H 0.13844 0.83988 0.39283 1.00000
  H8 H 0.63950 0.10648 0.33930 1.00000
  H9 H 0.17874 0.90300 0.81756 1.00000
  H10 H 0.67803 0.68187 0.40247 1.00000
  H11 H 0.17829 0.09718 0.18179 1.00000
  H12 H 0.67862 0.31841 0.59702 1.00000
  H13 H 0.32212 0.59565 0.68297 1.00000
  H14 H 0.82167 0.81780 0.09613 1.00000
  H15 H 0.32120 0.40390 0.31739 1.00000
  H16 H 0.82097 0.18249 0.90390 1.00000

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