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MgBeH6Au

Alexandria ALEX

Alex-ID: agm007123391 · Space group: P1 (#1)

Basic Information

Formula
MgBeH6Au
Alex-ID
agm007123391
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.28
ų
Cell a
4.5982
Å
Cell b
3.7989
Å
Cell c
5.8904
Å
α angle
83.25
°
β angle
98.33
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBeH6Au
Mg
1.00 · 11.1%
Be
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.0663
eV/atom
Corrected total energy
-28.6334
eV
Raw total energy
-28.6334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_667_spg1

Decomposition

MgH6 MgAu3 BeH2

Computed at

2024-01-27 23:13:42.196377

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: agm007123391).

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 agm007123391
data_agm007123391
_cell_length_a     4.59816
_cell_length_b     3.79891
_cell_length_c     5.89041
_cell_angle_alpha  83.24852
_cell_angle_beta   98.33037
_cell_angle_gamma  114.73264
_cell_volume       92.28355
_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 0.77293 0.95525 0.34888 1.00000
  Be1 Be 0.14805 0.65479 0.13948 1.00000
  H1 H 0.23245 0.55604 0.91858 1.00000
  H2 H 0.60019 0.35405 0.52161 1.00000
  H3 H 0.41969 0.00248 0.18124 1.00000
  H4 H 0.84716 0.67429 0.13547 1.00000
  H5 H 0.90372 0.96915 0.71996 1.00000
  H6 H 0.17183 0.36929 0.30984 1.00000
  Au1 Au 0.90394 0.46453 0.72479 1.00000
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