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La6Y8Mg

Alexandria ALEX

Alex-ID: agm006013353 · Space group: P-3 (#147)

Basic Information

Formula
La6Y8Mg
Alex-ID
agm006013353
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
519.27
ų
Cell a
6.3753
Å
Cell b
9.6980
Å
Cell c
9.6980
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Y8Mg
La
6.00 · 40.0%
Y
8.00 · 53.3%
Mg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
0.1159
eV/atom
Corrected total energy
-81.1253
eV
Raw total energy
-81.1253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6338
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

La7Y LaY2 LaMg

Computed at

2023-08-31 09:25:53.640103

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: agm006013353).

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 agm006013353
data_agm006013353
_cell_length_a     6.37527
_cell_length_b     9.69803
_cell_length_c     9.69802
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.27342
_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 0.69079 0.63634 0.08772 1.00000
  La2 La 0.69079 0.91228 0.54862 1.00000
  La3 La 0.69079 0.45138 0.36366 1.00000
  La4 La 0.30921 0.36366 0.91228 1.00000
  La5 La 0.30921 0.08772 0.45138 1.00000
  La6 La 0.30921 0.54862 0.63634 1.00000
  Y1 Y 0.80736 0.04045 0.26120 1.00000
  Y2 Y 0.80736 0.73880 0.77925 1.00000
  Y3 Y 0.80736 0.22075 0.95955 1.00000
  Y4 Y 0.19264 0.95955 0.73880 1.00000
  Y5 Y 0.19264 0.26120 0.22075 1.00000
  Y6 Y 0.19264 0.77925 0.04045 1.00000
  Y7 Y 0.82433 0.33333 0.66667 1.00000
  Y8 Y 0.17567 0.66667 0.33333 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
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