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La(MnSi)2

Alexandria ALEX

Alex-ID: agm002946643 · Space group: I4/mmm (#139)

Basic Information

Formula
La(MnSi)2
Alex-ID
agm002946643
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
83.80
ų
Cell a
4.2699
Å
Cell b
4.2699
Å
Cell c
5.4990
Å
α angle
67.15
°
β angle
67.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(MnSi)2
Si
2.00 · 40.0%
Mn
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2755
eV/atom
Formation energy
-0.2651
eV/atom
Corrected total energy
-35.4384
eV
Raw total energy
-35.4383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3205
Total magnetisation
2.1611
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

La(MnSi)2

Computed at

2017-01-12 23:05:13

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: agm002946643).

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 agm002946643
data_agm002946643
_cell_length_a     4.26994
_cell_length_b     4.26994
_cell_length_c     5.49903
_cell_angle_alpha  67.15468
_cell_angle_beta   67.15468
_cell_angle_gamma  90.00000
_cell_volume       83.79572
_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
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.38531 0.38531 0.22937 1.00000
  Mn2 Mn 0.61469 0.61469 0.77063 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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