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La3(MnSi)4

Alexandria ALEX

Alex-ID: agm005708803 · Space group: I-43m (#217)

Basic Information

Formula
La3(MnSi)4
Alex-ID
agm005708803
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
206.94
ų
Cell a
6.4539
Å
Cell b
6.4539
Å
Cell c
6.4539
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(MnSi)4
La
3.00 · 27.3%
Mn
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.4752
eV/atom
Corrected total energy
-78.3801
eV
Raw total energy
-78.3801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4876
Total magnetisation
6.8293
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

La(Mn2Si)2 LaSi

Computed at

2023-06-29 22:23:23.378415

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: agm005708803).

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 agm005708803
data_agm005708803
_cell_length_a     6.45391
_cell_length_b     6.45391
_cell_length_c     6.45391
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       206.94094
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.23805 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.23805 1.00000
  Mn3 Mn 0.23805 0.00000 0.00000 1.00000
  Mn4 Mn 0.76195 0.76195 0.76195 1.00000
  Si1 Si 0.00000 0.61007 0.00000 1.00000
  Si2 Si 0.61007 0.00000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.61007 1.00000
  Si4 Si 0.38993 0.38993 0.38993 1.00000
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