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MnTl2

Alexandria ALEX

Alex-ID: agm005444281 · Space group: C2/m (#12)

Basic Information

Formula
MnTl2
Alex-ID
agm005444281
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.54
ų
Cell a
6.3401
Å
Cell b
6.3401
Å
Cell c
8.4594
Å
α angle
57.89
°
β angle
57.89
°
γ angle
30.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTl2
Mn
2.00 · 33.3%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5063
eV/atom
Formation energy
0.5063
eV/atom
Corrected total energy
-24.7667
eV
Raw total energy
-24.7667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0715
eV
DOS at Fermi level
4.6574
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2_51_spg12

Decomposition

Tl Mn

Computed at

2023-03-21 14:47:08.811015

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: agm005444281).

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 agm005444281
data_agm005444281
_cell_length_a     6.34010
_cell_length_b     6.34010
_cell_length_c     8.45939
_cell_angle_alpha  57.88987
_cell_angle_beta   57.88987
_cell_angle_gamma  30.13854
_cell_volume       142.53571
_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 0.21445 0.21445 0.96776 1.00000
  Mn2 Mn 0.78555 0.78555 0.03224 1.00000
  Tl1 Tl 0.48230 0.48230 0.20875 1.00000
  Tl2 Tl 0.83163 0.83163 0.63177 1.00000
  Tl3 Tl 0.16837 0.16837 0.36823 1.00000
  Tl4 Tl 0.51770 0.51770 0.79125 1.00000
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