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La2Mg3Cu2

Alexandria ALEX

Alex-ID: agm009353349 · Space group: C2/m (#12)

Basic Information

Formula
La2Mg3Cu2
Alex-ID
agm009353349
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.27
ų
Cell a
6.5271
Å
Cell b
6.5271
Å
Cell c
7.3521
Å
α angle
61.14
°
β angle
118.86
°
γ angle
141.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mg3Cu2
La
2.00 · 28.6%
Mg
3.00 · 42.9%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.1306
eV/atom
Corrected total energy
-23.8730
eV
Raw total energy
-23.8730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.6037
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

La2MgCu2 LaMg2Cu

Computed at

2025-05-19 12:22:24

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: agm009353349).

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 agm009353349
data_agm009353349
_cell_length_a     6.52710
_cell_length_b     6.52710
_cell_length_c     7.35214
_cell_angle_alpha  61.13662
_cell_angle_beta   118.86338
_cell_angle_gamma  141.01049
_cell_volume       169.27363
_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 0.63609 0.36391 0.76982 1.00000
  La2 La 0.36391 0.63609 0.23018 1.00000
  Mg1 Mg 0.32907 0.67093 0.68112 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.67093 0.32907 0.31888 1.00000
  Cu1 Cu 0.07083 0.92917 0.41891 1.00000
  Cu2 Cu 0.92917 0.07083 0.58109 1.00000
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