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LaY4Mg5

Alexandria ALEX

Alex-ID: agm014159808 · Space group: C2/m (#12)

Basic Information

Formula
LaY4Mg5
Alex-ID
agm014159808
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.46
ų
Cell a
8.5720
Å
Cell b
8.5720
Å
Cell c
6.6307
Å
α angle
74.95
°
β angle
105.05
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY4Mg5
La
1.00 · 10.0%
Y
4.00 · 40.0%
Mg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.1081
eV/atom
Corrected total energy
-39.8336
eV
Raw total energy
-39.8336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

LaYMg2 YMg

Computed at

2025-02-05 14:14:21

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: agm014159808).

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 agm014159808
data_agm014159808
_cell_length_a     8.57205
_cell_length_b     8.57205
_cell_length_c     6.63072
_cell_angle_alpha  74.94724
_cell_angle_beta   105.05276
_cell_angle_gamma  143.08495
_cell_volume       281.46032
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.40010 0.59990 0.59419 1.00000
  Y2 Y 0.79786 0.20214 0.20377 1.00000
  Y3 Y 0.20214 0.79786 0.79623 1.00000
  Y4 Y 0.59990 0.40010 0.40581 1.00000
  Mg1 Mg 0.79826 0.20174 0.69940 1.00000
  Mg2 Mg 0.20174 0.79826 0.30060 1.00000
  Mg3 Mg 0.60277 0.39723 0.89969 1.00000
  Mg4 Mg 0.00000 0.00000 0.50000 1.00000
  Mg5 Mg 0.39723 0.60277 0.10031 1.00000
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