Navigation

HEAS Data Platform · Materials Science Database

Mg2BeO

Alexandria ALEX

Alex-ID: agm002801352 · Space group: I-42d (#122)

Basic Information

Formula
Mg2BeO
Alex-ID
agm002801352
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
126.39
ų
Cell a
5.7955
Å
Cell b
5.7955
Å
Cell c
5.5635
Å
α angle
58.61
°
β angle
58.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2BeO
Be
2.00 · 25.0%
Mg
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6054
eV/atom
Formation energy
-0.9503
eV/atom
Corrected total energy
-31.3495
eV
Raw total energy
-29.9449
eV

Electronic Structure

Indirect band gap
0.2966
eV
Direct band gap
0.3315
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Mg BeO

Computed at

2017-01-05 00:06:46

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: agm002801352).

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 agm002801352
data_agm002801352
_cell_length_a     5.79552
_cell_length_b     5.79552
_cell_length_c     5.56353
_cell_angle_alpha  58.61078
_cell_angle_beta   58.61078
_cell_angle_gamma  90.00000
_cell_volume       126.38619
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.71421 0.12500 0.25000 1.00000
  Mg2 Mg 0.03579 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.28579 0.75000 1.00000
  Mg4 Mg 0.87500 0.96421 0.75000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
Get direct link