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MgBeV

Alexandria ALEX

Alex-ID: agm002038043 · Space group: Cm (#8)

Basic Information

Formula
MgBeV
Alex-ID
agm002038043
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
171.21
ų
Cell a
6.2644
Å
Cell b
3.1110
Å
Cell c
9.3517
Å
α angle
90.00
°
β angle
110.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBeV
Be
4.00 · 33.3%
Mg
4.00 · 33.3%
V
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3594
eV/atom
Formation energy
0.2446
eV/atom
Corrected total energy
-54.8228
eV
Raw total energy
-54.8227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.1983
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

ABC_2836_spg8

Decomposition

Be2V Mg V

Computed at

2021-09-29 06:30:51

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: agm002038043).

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 agm002038043
data_agm002038043
_cell_length_a     6.26439
_cell_length_b     3.11105
_cell_length_c     9.35174
_cell_angle_alpha  90.00000
_cell_angle_beta   110.05078
_cell_angle_gamma  90.00000
_cell_volume       171.20770
_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 0.69849 0.00000 0.93066 1.00000
  Be2 Be 0.69849 0.50000 0.43066 1.00000
  Be3 Be 0.46567 0.00000 0.27806 1.00000
  Be4 Be 0.46567 0.50000 0.77806 1.00000
  Mg1 Mg 0.26604 0.00000 0.92547 1.00000
  Mg2 Mg 0.26604 0.50000 0.42547 1.00000
  Mg3 Mg 0.06694 0.00000 0.60850 1.00000
  Mg4 Mg 0.06694 0.50000 0.10850 1.00000
  V1 V 0.61267 0.00000 0.61875 1.00000
  V2 V 0.61267 0.50000 0.11875 1.00000
  V3 V 0.85083 0.00000 0.28477 1.00000
  V4 V 0.85083 0.50000 0.78477 1.00000
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