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La3(MgIn)4

Alexandria ALEX

Alex-ID: agm005702647 · Space group: Immm (#71)

Basic Information

Formula
La3(MgIn)4
Alex-ID
agm005702647
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.72
ų
Cell a
4.8740
Å
Cell b
7.7181
Å
Cell c
9.2514
Å
α angle
114.65
°
β angle
105.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(MgIn)4
La
3.00 · 27.3%
Mg
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-36.6023
eV
Raw total energy
-36.6023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

La3(MgIn)4

Computed at

2023-06-29 21:09:01.432661

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: agm005702647).

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 agm005702647
data_agm005702647
_cell_length_a     4.87404
_cell_length_b     7.71812
_cell_length_c     9.25143
_cell_angle_alpha  114.65361
_cell_angle_beta   105.27314
_cell_angle_gamma  90.00000
_cell_volume       302.72377
_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 0.12389 0.12389 0.24778 1.00000
  La2 La 0.87611 0.87611 0.75222 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32940 0.13570 0.65880 1.00000
  Mg2 Mg 0.67060 0.47690 0.34120 1.00000
  Mg3 Mg 0.67060 0.86430 0.34120 1.00000
  Mg4 Mg 0.32940 0.52310 0.65880 1.00000
  In1 In 0.21735 0.71735 0.43469 1.00000
  In2 In 0.78265 0.28265 0.56531 1.00000
  In3 In 0.50000 0.80848 0.00000 1.00000
  In4 In 0.50000 0.19152 1.00000 1.00000
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