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LaMn3Sn2

Alexandria ALEX

Alex-ID: agm002288198 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LaMn3Sn2
Alex-ID
agm002288198
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
121.86
ų
Cell a
4.2402
Å
Cell b
5.7605
Å
Cell c
5.7605
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn3Sn2
Mn
3.00 · 50.0%
Sn
2.00 · 33.3%
La
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3286
eV/atom
Formation energy
-0.0154
eV/atom
Corrected total energy
-40.5343
eV
Raw total energy
-40.5343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.7218
Total magnetisation
7.2874
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

La2Sn3 La2Sn5 Mn

Computed at

2018-09-11 00:40:30

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: agm002288198).

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 agm002288198
data_agm002288198
_cell_length_a     4.24024
_cell_length_b     5.76053
_cell_length_c     5.76053
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.85567
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.33333 0.66667 1.00000
  Sn2 Sn 0.00000 0.66667 0.33333 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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