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Mg8Be

Alexandria ALEX

Alex-ID: agm005504254 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg8Be
Alex-ID
agm005504254
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.09
ų
Cell a
8.0577
Å
Cell b
8.0577
Å
Cell c
8.0577
Å
α angle
92.10
°
β angle
92.10
°
γ angle
157.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Be
Mg
8.00 · 88.9%
Be
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
0.1602
eV/atom
Corrected total energy
-15.0415
eV
Raw total energy
-15.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.1625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_30_spg139

Decomposition

MgBe13 Mg

Computed at

2023-03-19 12:07:31.540181

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: agm005504254).

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 agm005504254
data_agm005504254
_cell_length_a     8.05766
_cell_length_b     8.05766
_cell_length_c     8.05766
_cell_angle_alpha  92.10340
_cell_angle_beta   92.10340
_cell_angle_gamma  157.90997
_cell_volume       193.09353
_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 0.33420 0.00000 0.33420 1.00000
  Mg2 Mg 0.66580 0.00000 0.66580 1.00000
  Mg3 Mg 0.00000 0.66580 0.66580 1.00000
  Mg4 Mg 0.34994 0.65006 0.00000 1.00000
  Mg5 Mg 0.65006 0.65006 0.30011 1.00000
  Mg6 Mg 0.00000 0.33420 0.33420 1.00000
  Mg7 Mg 0.34994 0.34994 0.69989 1.00000
  Mg8 Mg 0.65006 0.34994 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
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