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Mg(MnH3)2

Alexandria ALEX

Alex-ID: agm007015476 · Space group: Fd-3m (#227)

Basic Information

Formula
Mg(MnH3)2
Alex-ID
agm007015476
Elements
3
Sites
18
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
124.88
ų
Cell a
5.6107
Å
Cell b
5.6107
Å
Cell c
5.6107
Å
α angle
120.02
°
β angle
119.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(MnH3)2
Mg
2.00 · 11.1%
Mn
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
-0.0491
eV/atom
Corrected total energy
-79.6278
eV
Raw total energy
-79.6278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1037
eV
DOS at Fermi level
7.1073
Total magnetisation
7.8415
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

MgH6 MnH2 Mg3MnH7

Computed at

2024-01-28 02:02:56.354232

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: agm007015476).

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 agm007015476
data_agm007015476
_cell_length_a     5.61067
_cell_length_b     5.61067
_cell_length_c     5.61067
_cell_angle_alpha  120.01960
_cell_angle_beta   119.99052
_cell_angle_gamma  89.99123
_cell_volume       124.88080
_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 0.12500 0.37500 0.75000 1.00000
  Mg2 Mg 0.87500 0.62500 0.25000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.50000 0.00000 0.50000 1.00000
  H1 H 0.13598 0.88598 0.25000 1.00000
  H2 H 0.61402 0.36402 0.25000 1.00000
  H3 H 0.61401 0.36401 0.72806 1.00000
  H4 H 0.13595 0.88595 0.77194 1.00000
  H5 H 0.61401 0.88595 0.25000 1.00000
  H6 H 0.13595 0.36401 0.25000 1.00000
  H7 H 0.86402 0.11402 0.75000 1.00000
  H8 H 0.38598 0.63598 0.75000 1.00000
  H9 H 0.38599 0.63599 0.27194 1.00000
  H10 H 0.86405 0.11405 0.22806 1.00000
  H11 H 0.38599 0.11405 0.75000 1.00000
  H12 H 0.86405 0.63599 0.75000 1.00000
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