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Mg3(Be2B)2

Alexandria ALEX

Alex-ID: agm021685145 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3(Be2B)2
Alex-ID
agm021685145
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.64
ų
Cell a
9.5723
Å
Cell b
9.5723
Å
Cell c
3.4134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(Be2B)2
Mg
3.00 · 33.3%
Be
4.00 · 44.4%
B
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3616
eV/atom
Formation energy
0.3148
eV/atom
Corrected total energy
-30.2103
eV
Raw total energy
-30.2103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
4.1841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2631_spg65

Decomposition

MgBe13 Mg MgB2

Computed at

2024-06-16 21:20:39

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: agm021685145).

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 agm021685145
data_agm021685145
_cell_length_a     9.57234
_cell_length_b     9.57234
_cell_length_c     3.41336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.47993
_cell_volume       109.63527
_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 0.84662 0.15338 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.15338 0.84662 0.00000 1.00000
  Be1 Be 0.39963 0.60037 0.50000 1.00000
  Be2 Be 0.60037 0.39963 0.50000 1.00000
  Be3 Be 0.71619 0.28381 0.50000 1.00000
  Be4 Be 0.28381 0.71619 0.50000 1.00000
  B1 B 0.95535 0.04465 0.50000 1.00000
  B2 B 0.04465 0.95535 0.50000 1.00000
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