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Mg4Be5

Alexandria ALEX

Alex-ID: agm005504979 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4Be5
Alex-ID
agm005504979
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.88
ų
Cell a
6.2150
Å
Cell b
6.2150
Å
Cell c
6.2150
Å
α angle
95.24
°
β angle
95.24
°
γ angle
144.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Be5
Mg
4.00 · 44.4%
Be
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3369
eV/atom
Formation energy
0.3320
eV/atom
Corrected total energy
-22.0217
eV
Raw total energy
-22.0217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.8702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

MgBe13 Mg

Computed at

2023-03-19 11:56:13.259032

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: agm005504979).

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 agm005504979
data_agm005504979
_cell_length_a     6.21502
_cell_length_b     6.21502
_cell_length_c     6.21502
_cell_angle_alpha  95.24331
_cell_angle_beta   95.24331
_cell_angle_gamma  144.80840
_cell_volume       131.87914
_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 0.00000 0.30482 0.30482 1.00000
  Mg2 Mg 0.00000 0.69518 0.69518 1.00000
  Mg3 Mg 0.30482 0.00000 0.30482 1.00000
  Mg4 Mg 0.69518 0.00000 0.69518 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.37256 0.37256 0.74513 1.00000
  Be3 Be 0.37256 0.62744 0.00000 1.00000
  Be4 Be 0.62744 0.37256 0.00000 1.00000
  Be5 Be 0.62744 0.62744 0.25487 1.00000
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