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MgH8Au2Se

Alexandria ALEX

Alex-ID: agm007198077 · Space group: P-1 (#2)

Basic Information

Formula
MgH8Au2Se
Alex-ID
agm007198077
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.93
ų
Cell a
5.5074
Å
Cell b
5.9231
Å
Cell c
5.6101
Å
α angle
101.51
°
β angle
99.75
°
γ angle
123.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH8Au2Se
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2718
eV/atom
Formation energy
0.0400
eV/atom
Corrected total energy
-37.0779
eV
Raw total energy
-37.0779
eV

Electronic Structure

Indirect band gap
0.0550
eV
Direct band gap
0.0550
eV
DOS at Fermi level
0.3651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1873_spg2

Decomposition

H6Au MgSe Au

Computed at

2024-01-28 15:35:33.293444

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: agm007198077).

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 agm007198077
data_agm007198077
_cell_length_a     5.50743
_cell_length_b     5.92306
_cell_length_c     5.61012
_cell_angle_alpha  101.50984
_cell_angle_beta   99.74746
_cell_angle_gamma  123.30046
_cell_volume       140.92620
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.30820 0.02758 0.36732 1.00000
  H2 H 0.99495 0.24541 0.30371 1.00000
  H3 H 0.69180 0.97242 0.63268 1.00000
  H4 H 0.92543 0.47810 0.95528 1.00000
  H5 H 0.07457 0.52190 0.04472 1.00000
  H6 H 0.63244 0.34454 0.18302 1.00000
  H7 H 0.36756 0.65546 0.81698 1.00000
  H8 H 0.00505 0.75459 0.69629 1.00000
  Au1 Au 0.64932 0.12404 0.32878 1.00000
  Au2 Au 0.35068 0.87596 0.67122 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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