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Mg2Be3

Alexandria ALEX

Alex-ID: agm005506832 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg2Be3
Alex-ID
agm005506832
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
137.08
ų
Cell a
8.0892
Å
Cell b
7.5088
Å
Cell c
4.6211
Å
α angle
79.79
°
β angle
66.00
°
γ angle
34.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Be3
Mg
4.00 · 40.0%
Be
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
0.2145
eV/atom
Corrected total energy
-26.5901
eV
Raw total energy
-26.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0968
eV
DOS at Fermi level
3.3149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_134_spg43

Decomposition

MgBe13 Mg

Computed at

2023-03-19 16:51:09.487813

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: agm005506832).

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 agm005506832
data_agm005506832
_cell_length_a     8.08918
_cell_length_b     7.50877
_cell_length_c     4.62113
_cell_angle_alpha  79.78963
_cell_angle_beta   66.00046
_cell_angle_gamma  34.20990
_cell_volume       137.07620
_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 0.80814 0.28299 0.52863 1.00000
  Mg2 Mg 0.38024 0.52863 0.28299 1.00000
  Mg3 Mg 0.96701 0.44186 0.86976 1.00000
  Mg4 Mg 0.72137 0.86976 0.44186 1.00000
  Be1 Be 0.38206 0.87470 0.44460 1.00000
  Be2 Be 0.29864 0.44460 0.87470 1.00000
  Be3 Be 0.37530 0.86794 0.95136 1.00000
  Be4 Be 0.80540 0.95136 0.86794 1.00000
  Be5 Be 0.13092 0.86908 0.86908 1.00000
  Be6 Be 0.38092 0.11908 0.11908 1.00000
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