Navigation

HEAS Data Platform · Materials Science Database

MgBe2

Alexandria ALEX

Alex-ID: agm005510085 · Space group: I4_1/amd (#141)

Basic Information

Formula
MgBe2
Alex-ID
agm005510085
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
169.23
ų
Cell a
13.4899
Å
Cell b
13.4899
Å
Cell c
13.4899
Å
α angle
164.78
°
β angle
164.78
°
γ angle
21.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBe2
Be
8.00 · 66.7%
Mg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2718
eV/atom
Formation energy
0.2658
eV/atom
Corrected total energy
-32.9983
eV
Raw total energy
-32.9983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
3.3411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2374_spg141

Decomposition

MgBe13 Mg

Computed at

2023-03-23 02:59:37

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: agm005510085).

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 agm005510085
data_agm005510085
_cell_length_a     13.48987
_cell_length_b     13.48987
_cell_length_c     13.48987
_cell_angle_alpha  164.77680
_cell_angle_beta   164.77680
_cell_angle_gamma  21.59318
_cell_volume       169.23000
_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 0.74934 0.74934 0.00000 1.00000
  Be2 Be 0.25066 0.25066 1.00000 1.00000
  Be3 Be 0.99934 0.49934 0.50000 1.00000
  Be4 Be 0.50066 0.00066 0.50000 1.00000
  Be5 Be 0.54103 0.54103 1.00000 1.00000
  Be6 Be 0.45897 0.45897 0.00000 1.00000
  Be7 Be 0.79103 0.29103 0.50000 1.00000
  Be8 Be 0.70897 0.20897 0.50000 1.00000
  Mg1 Mg 0.92450 0.92450 1.00000 1.00000
  Mg2 Mg 0.07550 0.07550 0.00000 1.00000
  Mg3 Mg 0.17450 0.67450 0.50000 1.00000
  Mg4 Mg 0.32550 0.82550 0.50000 1.00000
Get direct link