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Mn2TlSb2

Alexandria ALEX

Alex-ID: agm002161908 · Space group: Cc (#9)

Basic Information

Formula
Mn2TlSb2
Alex-ID
agm002161908
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
206.31
ų
Cell a
6.5421
Å
Cell b
6.4870
Å
Cell c
6.4807
Å
α angle
115.12
°
β angle
115.52
°
γ angle
98.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2TlSb2
Sb
4.00 · 40.0%
Tl
2.00 · 20.0%
Mn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4159
eV/atom
Formation energy
0.3937
eV/atom
Corrected total energy
-53.9634
eV
Raw total energy
-53.9634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.0527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_217_spg108

Decomposition

Tl5Sb Mn MnSb

Computed at

2018-06-06 17:21:09

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: agm002161908).

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 agm002161908
data_agm002161908
_cell_length_a     6.54210
_cell_length_b     6.48698
_cell_length_c     6.48070
_cell_angle_alpha  115.11562
_cell_angle_beta   115.52278
_cell_angle_gamma  98.11167
_cell_volume       206.30530
_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
  Sb1 Sb 0.18955 0.68994 0.84198 1.00000
  Sb2 Sb 0.68926 0.84717 0.49944 1.00000
  Sb3 Sb 0.36675 0.21495 0.50669 1.00000
  Sb4 Sb 0.86724 0.36053 0.15211 1.00000
  Tl1 Tl 0.27469 0.28763 0.00097 1.00000
  Tl2 Tl 0.77492 0.77353 0.98701 1.00000
  Mn1 Mn 0.22725 0.75067 0.31256 1.00000
  Mn2 Mn 0.93864 0.19839 0.48189 1.00000
  Mn3 Mn 0.43918 0.95703 0.74101 1.00000
  Mn4 Mn 0.72693 0.41457 0.47634 1.00000
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