Navigation

HEAS Data Platform · Materials Science Database

Li2Mn2Sb

Alexandria ALEX

Alex-ID: agm005407569 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Mn2Sb
Alex-ID
agm005407569
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.34
ų
Cell a
9.3836
Å
Cell b
9.3836
Å
Cell c
9.3836
Å
α angle
161.02
°
β angle
161.02
°
γ angle
26.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn2Sb
Li
2.00 · 40.0%
Mn
2.00 · 40.0%
Sb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6132
eV/atom
Formation energy
0.2737
eV/atom
Corrected total energy
-24.9206
eV
Raw total energy
-24.9206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
4.0318
Total magnetisation
1.1489
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

Mn Li2Sb

Computed at

2023-03-17 16:55:46.691345

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: agm005407569).

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 agm005407569
data_agm005407569
_cell_length_a     9.38359
_cell_length_b     9.38359
_cell_length_c     9.38359
_cell_angle_alpha  161.02309
_cell_angle_beta   161.02309
_cell_angle_gamma  26.96301
_cell_volume       87.33822
_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
  Li1 Li 0.61838 0.61838 0.00000 1.00000
  Li2 Li 0.38162 0.38162 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Get direct link