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LaMg9Cu2

Alexandria ALEX

Alex-ID: agm101458641 · Space group: P6/mmm (#191)

Basic Information

Formula
LaMg9Cu2
Alex-ID
agm101458641
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
271.90
ų
Cell a
9.0447
Å
Cell b
9.0447
Å
Cell c
3.8379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg9Cu2
La
1.00 · 8.3%
Mg
9.00 · 75.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.0400
eV/atom
Corrected total energy
-28.0784
eV
Raw total energy
-28.0784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

La2Mg17 LaMg3 Mg2Cu

Computed at

2025-05-20 05:40:23

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: agm101458641).

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 agm101458641
data_agm101458641
_cell_length_a     9.04473
_cell_length_b     9.04473
_cell_length_c     3.83790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.90421
_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
  Mg1 Mg 0.20274 0.79726 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.20274 0.40549 0.50000 1.00000
  Mg5 Mg 0.79726 0.20274 0.50000 1.00000
  Mg6 Mg 0.40549 0.20274 0.50000 1.00000
  Mg7 Mg 0.79726 0.59451 0.50000 1.00000
  Mg8 Mg 0.50000 0.00000 0.00000 1.00000
  Mg9 Mg 0.59451 0.79726 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.00000 1.00000
  Cu2 Cu 0.66667 0.33333 0.00000 1.00000
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