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HEAS Data Platform · Materials Science Database

La2Mg6Zn

Alexandria ALEX

Alex-ID: agm005753181 · Space group: C2/m (#12)

Basic Information

Formula
La2Mg6Zn
Alex-ID
agm005753181
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.80
ų
Cell a
6.6080
Å
Cell b
6.2277
Å
Cell c
6.7778
Å
α angle
84.28
°
β angle
90.00
°
γ angle
122.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mg6Zn
La
2.00 · 22.2%
Mg
6.00 · 66.7%
Zn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-21.3281
eV
Raw total energy
-21.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
8.4553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

La2Mg17 LaMgZn2 LaMg3

Computed at

2023-07-08 16:33:40.983351

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: agm005753181).

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 agm005753181
data_agm005753181
_cell_length_a     6.60802
_cell_length_b     6.22769
_cell_length_c     6.77784
_cell_angle_alpha  84.28473
_cell_angle_beta   90.00000
_cell_angle_gamma  122.04164
_cell_volume       234.79821
_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
  La1 La 0.66274 0.32549 0.12410 1.00000
  La2 La 0.33726 0.67451 0.87590 1.00000
  Mg1 Mg 0.83998 0.21324 0.65775 1.00000
  Mg2 Mg 0.85812 0.71625 0.69097 1.00000
  Mg3 Mg 0.37326 0.21324 0.65775 1.00000
  Mg4 Mg 0.16002 0.78676 0.34225 1.00000
  Mg5 Mg 0.14188 0.28375 0.30903 1.00000
  Mg6 Mg 0.62674 0.78676 0.34225 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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