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Mn2Tl3

Alexandria ALEX

Alex-ID: agm005505782 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn2Tl3
Alex-ID
agm005505782
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
225.94
ų
Cell a
12.6324
Å
Cell b
10.9760
Å
Cell c
6.6555
Å
α angle
87.96
°
β angle
60.27
°
γ angle
31.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl3
Mn
4.00 · 40.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4120
eV/atom
Formation energy
0.4120
eV/atom
Corrected total energy
-46.7560
eV
Raw total energy
-46.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
8.5055
Total magnetisation
14.6569
μB

Additional Information

Prototype ID

A2B3_497_spg43

Decomposition

Tl Mn

Computed at

2023-03-20 08:08:08.789161

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: agm005505782).

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 agm005505782
data_agm005505782
_cell_length_a     12.63239
_cell_length_b     10.97604
_cell_length_c     6.65555
_cell_angle_alpha  87.96326
_cell_angle_beta   60.26539
_cell_angle_gamma  31.77135
_cell_volume       225.93746
_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 0.64224 0.29093 0.72468 1.00000
  Mn2 Mn 0.34214 0.72468 0.29093 1.00000
  Mn3 Mn 0.95907 0.60776 0.90786 1.00000
  Mn4 Mn 0.52532 0.90786 0.60776 1.00000
  Tl1 Tl 0.22898 0.55947 0.43303 1.00000
  Tl2 Tl 0.77851 0.43303 0.55947 1.00000
  Tl3 Tl 0.69053 0.02102 0.47149 1.00000
  Tl4 Tl 0.81697 0.47149 0.02102 1.00000
  Tl5 Tl 0.00812 0.99188 0.99188 1.00000
  Tl6 Tl 0.25812 0.24188 0.24188 1.00000
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