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LaScMnSi2

Alexandria ALEX

Alex-ID: agm005019116 · Space group: I-4m2 (#119)

Basic Information

Formula
LaScMnSi2
Alex-ID
agm005019116
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
101.02
ų
Cell a
4.2340
Å
Cell b
4.2340
Å
Cell c
6.3812
Å
α angle
109.38
°
β angle
109.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaScMnSi2
La
1.00 · 20.0%
Sc
1.00 · 20.0%
Mn
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.5761
eV/atom
Corrected total energy
-34.1550
eV
Raw total energy
-34.1550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
4.2590
Total magnetisation
2.7591
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

ScMnSi LaSi

Computed at

2022-08-04 18:29:50.187640

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: agm005019116).

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 agm005019116
data_agm005019116
_cell_length_a     4.23396
_cell_length_b     4.23396
_cell_length_c     6.38115
_cell_angle_alpha  109.37536
_cell_angle_beta   109.37536
_cell_angle_gamma  90.00000
_cell_volume       101.01976
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.60899 0.60899 0.21798 1.00000
  Si2 Si 0.39101 0.39101 0.78202 1.00000
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