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MgBeCl

Alexandria ALEX

Alex-ID: agm002037745 · Space group: P-3m1 (#164)

Basic Information

Formula
MgBeCl
Alex-ID
agm002037745
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
118.57
ų
Cell a
3.6472
Å
Cell b
3.6460
Å
Cell c
10.2982
Å
α angle
89.39
°
β angle
89.54
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBeCl
Be
2.00 · 33.3%
Mg
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3737
eV/atom
Formation energy
-0.7564
eV/atom
Corrected total energy
-17.6878
eV
Raw total energy
-17.6878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.6430
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_143_spg164

Decomposition

MgBe13 Mg MgCl2

Computed at

2021-09-29 04:24:32

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: agm002037745).

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 agm002037745
data_agm002037745
_cell_length_a     3.64723
_cell_length_b     3.64602
_cell_length_c     10.29824
_cell_angle_alpha  89.38846
_cell_angle_beta   89.53975
_cell_angle_gamma  59.97895
_cell_volume       118.56534
_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 0.66671 0.66661 0.49894 1.00000
  Be2 Be 0.33329 0.33339 0.50106 1.00000
  Mg1 Mg 0.00136 0.00358 0.31946 1.00000
  Mg2 Mg 0.99864 0.99642 0.68054 1.00000
  Cl1 Cl 0.33040 0.32580 0.82048 1.00000
  Cl2 Cl 0.66960 0.67420 0.17952 1.00000
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