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Mg3(BeB2)2

Alexandria ALEX

Alex-ID: agm021685232 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3(BeB2)2
Alex-ID
agm021685232
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
97.75
ų
Cell a
8.5330
Å
Cell b
8.5330
Å
Cell c
3.6126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(BeB2)2
Mg
3.00 · 33.3%
Be
2.00 · 22.2%
B
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
0.1178
eV/atom
Corrected total energy
-37.8855
eV
Raw total energy
-37.8855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0730
eV
DOS at Fermi level
1.5106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_399_spg71

Decomposition

MgBe13 Mg MgB2

Computed at

2024-06-16 21:16:32

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: agm021685232).

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 agm021685232
data_agm021685232
_cell_length_a     8.53297
_cell_length_b     8.53297
_cell_length_c     3.61260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.18567
_cell_volume       97.74524
_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 0.16714 0.83286 0.50000 1.00000
  Mg2 Mg 0.83286 0.16714 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.38703 0.61297 0.00000 1.00000
  Be2 Be 0.61297 0.38703 0.00000 1.00000
  B1 B 0.73166 0.26834 0.00000 1.00000
  B2 B 0.26834 0.73166 0.00000 1.00000
  B3 B 0.95116 0.04884 0.00000 1.00000
  B4 B 0.04884 0.95116 0.00000 1.00000
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