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MgBe

Alexandria ALEX

Alex-ID: agm005462376 · Space group: Cm (#8)

Basic Information

Formula
MgBe
Alex-ID
agm005462376
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.96
ų
Cell a
6.1482
Å
Cell b
6.1482
Å
Cell c
6.2659
Å
α angle
62.98
°
β angle
62.98
°
γ angle
26.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBe
Mg
3.00 · 50.0%
Be
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3011
eV/atom
Formation energy
0.2966
eV/atom
Corrected total energy
-14.1825
eV
Raw total energy
-14.1825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2189
eV
DOS at Fermi level
1.9090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_233_spg8

Decomposition

MgBe13 Mg

Computed at

2023-03-19 05:38:09.678764

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: agm005462376).

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 agm005462376
data_agm005462376
_cell_length_a     6.14820
_cell_length_b     6.14820
_cell_length_c     6.26586
_cell_angle_alpha  62.98467
_cell_angle_beta   62.98467
_cell_angle_gamma  26.03343
_cell_volume       91.96465
_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 0.67522 0.67522 0.58605 1.00000
  Mg2 Mg 0.96068 0.96068 0.46819 1.00000
  Mg3 Mg 0.71659 0.71659 0.04707 1.00000
  Be1 Be 0.02236 0.02236 0.00025 1.00000
  Be2 Be 0.43323 0.43323 0.83954 1.00000
  Be3 Be 0.35859 0.35859 0.22557 1.00000
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