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Mg3Be5B

Alexandria ALEX

Alex-ID: agm021684971 · Space group: Cm (#8)

Basic Information

Formula
Mg3Be5B
Alex-ID
agm021684971
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.83
ų
Cell a
4.7897
Å
Cell b
4.7897
Å
Cell c
7.8529
Å
α angle
69.76
°
β angle
69.76
°
γ angle
42.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Be5B
Mg
3.00 · 33.3%
Be
5.00 · 55.6%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3107
eV/atom
Formation energy
0.2844
eV/atom
Corrected total energy
-27.5329
eV
Raw total energy
-27.5329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1024_spg8

Decomposition

MgBe13 Mg MgB2

Computed at

2024-06-16 21:21:23

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: agm021684971).

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 agm021684971
data_agm021684971
_cell_length_a     4.78975
_cell_length_b     4.78975
_cell_length_c     7.85289
_cell_angle_alpha  69.75889
_cell_angle_beta   69.75889
_cell_angle_gamma  42.40935
_cell_volume       112.82691
_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 0.44536 0.44536 0.46923 1.00000
  Mg2 Mg 0.21142 0.21142 0.87506 1.00000
  Mg3 Mg 0.83601 0.83601 0.16884 1.00000
  Be1 Be 0.16811 0.16811 0.43098 1.00000
  Be2 Be 0.66836 0.66836 0.61160 1.00000
  Be3 Be 0.99995 0.99995 0.71465 1.00000
  Be4 Be 0.49344 0.49344 0.88558 1.00000
  Be5 Be 0.56733 0.56733 0.13202 1.00000
  B1 B 0.11013 0.11013 0.21203 1.00000
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