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Mg3BeB5

Alexandria ALEX

Alex-ID: agm021684979 · Space group: P-62m (#189)

Basic Information

Formula
Mg3BeB5
Alex-ID
agm021684979
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
92.00
ų
Cell a
5.4979
Å
Cell b
5.4979
Å
Cell c
3.5145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3BeB5
Mg
3.00 · 33.3%
Be
1.00 · 11.1%
B
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
0.0441
eV/atom
Corrected total energy
-41.5006
eV
Raw total energy
-41.5006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_921_spg38

Decomposition

MgBe13 Mg MgB2

Computed at

2024-06-16 21:20:27

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: agm021684979).

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 agm021684979
data_agm021684979
_cell_length_a     5.49792
_cell_length_b     5.49792
_cell_length_c     3.51445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.99936
_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 0.33425 0.00000 0.00000 1.00000
  Mg2 Mg 0.66575 0.66575 0.00000 1.00000
  Mg3 Mg 0.00000 0.33425 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.64769 0.50000 1.00000
  B2 B 0.33333 0.66667 0.50000 1.00000
  B3 B 0.35231 0.35231 0.50000 1.00000
  B4 B 0.66667 0.33333 0.50000 1.00000
  B5 B 0.64769 0.00000 0.50000 1.00000
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