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Mg(BeSb)2

Alexandria ALEX

Alex-ID: agm002138404 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg(BeSb)2
Alex-ID
agm002138404
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
102.34
ų
Cell a
4.0962
Å
Cell b
4.0962
Å
Cell c
7.0428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(BeSb)2
Sb
2.00 · 40.0%
Mg
1.00 · 20.0%
Be
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-17.0806
eV
Raw total energy
-17.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.4436
eV
DOS at Fermi level
0.3847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_7_spg164

Decomposition

Sb Be Mg3Sb2

Computed at

2023-03-24 09:53:41.627195

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: agm002138404).

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 agm002138404
data_agm002138404
_cell_length_a     4.09625
_cell_length_b     4.09625
_cell_length_c     7.04282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       102.34089
_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
  Sb1 Sb 0.33333 0.33333 0.74019 1.00000
  Sb2 Sb 0.66667 0.66667 0.25981 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.66667 0.66667 0.61785 1.00000
  Be2 Be 0.33333 0.33333 0.38215 1.00000
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