Navigation

HEAS Data Platform · Materials Science Database

La3Mg7In4

Alexandria ALEX

Alex-ID: agm005705074 · Space group: C2/m (#12)

Basic Information

Formula
La3Mg7In4
Alex-ID
agm005705074
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.04
ų
Cell a
4.8656
Å
Cell b
9.2006
Å
Cell c
9.3031
Å
α angle
70.19
°
β angle
74.84
°
γ angle
74.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg7In4
La
3.00 · 21.4%
Mg
7.00 · 50.0%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.3085
eV/atom
Corrected total energy
-41.3417
eV
Raw total energy
-41.3417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

La3(MgIn)4 Mg

Computed at

2023-06-29 17:11:40.691172

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: agm005705074).

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 agm005705074
data_agm005705074
_cell_length_a     4.86564
_cell_length_b     9.20063
_cell_length_c     9.30315
_cell_angle_alpha  70.19103
_cell_angle_beta   74.84061
_cell_angle_gamma  74.66757
_cell_volume       371.04014
_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 0.29592 0.19757 0.21059 1.00000
  La2 La 0.70408 0.80243 0.78941 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.33580 0.81198 0.51642 1.00000
  Mg2 Mg 0.49599 0.18959 0.81842 1.00000
  Mg3 Mg 0.84560 0.37897 0.92983 1.00000
  Mg4 Mg 0.66420 0.18802 0.48358 1.00000
  Mg5 Mg 0.15440 0.62103 0.07017 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50401 0.81041 0.18158 1.00000
  In1 In 0.64895 0.47064 0.23145 1.00000
  In2 In 0.35105 0.52936 0.76855 1.00000
  In3 In 0.86869 0.91534 0.34727 1.00000
  In4 In 0.13131 0.08466 0.65273 1.00000
Get direct link