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Mg2MnH8Se

Alexandria ALEX

Alex-ID: agm007444442 · Space group: P-1 (#2)

Basic Information

Formula
Mg2MnH8Se
Alex-ID
agm007444442
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.61
ų
Cell a
4.6656
Å
Cell b
4.6500
Å
Cell c
5.6701
Å
α angle
97.35
°
β angle
88.53
°
γ angle
59.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2MnH8Se
Mg
2.00 · 16.7%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3242
eV/atom
Formation energy
-0.0063
eV/atom
Corrected total energy
-41.8431
eV
Raw total energy
-41.8431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1347
eV
DOS at Fermi level
2.1109
Total magnetisation
-1.0015
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

MgH6 MnH2 MgSe

Computed at

2024-02-09 02:33:37

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: agm007444442).

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 agm007444442
data_agm007444442
_cell_length_a     4.66560
_cell_length_b     4.65005
_cell_length_c     5.67007
_cell_angle_alpha  97.35111
_cell_angle_beta   88.52509
_cell_angle_gamma  59.57361
_cell_volume       104.60924
_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 0.63643 0.70439 0.66572 1.00000
  Mg2 Mg 0.36357 0.29561 0.33428 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.20751 0.23013 0.02916 1.00000
  H2 H 0.09928 0.67642 0.62397 1.00000
  H3 H 0.62748 0.24545 0.63948 1.00000
  H4 H 0.79249 0.76987 0.97084 1.00000
  H5 H 0.37252 0.75455 0.36052 1.00000
  H6 H 0.90072 0.32358 0.37603 1.00000
  H7 H 0.82242 0.82241 0.35354 1.00000
  H8 H 0.17758 0.17759 0.64646 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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