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MnTlAuCl6

Alexandria ALEX

Alex-ID: agm005099652 · Space group: C2 (#5)

Basic Information

Formula
MnTlAuCl6
Alex-ID
agm005099652
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
275.12
ų
Cell a
6.5596
Å
Cell b
7.4808
Å
Cell c
6.8657
Å
α angle
97.14
°
β angle
94.17
°
γ angle
55.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTlAuCl6
Mn
1.00 · 11.1%
Tl
1.00 · 11.1%
Au
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.1097
eV/atom
Corrected total energy
-32.3238
eV
Raw total energy
-32.3238
eV

Electronic Structure

Indirect band gap
0.3622
eV
Direct band gap
0.4372
eV
DOS at Fermi level
0.7366
Total magnetisation
4.9882
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

TlAuCl4 MnCl3 Mn(TlCl3)2 AuCl

Computed at

2022-08-14 07:03:52.566452

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: agm005099652).

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 agm005099652
data_agm005099652
_cell_length_a     6.55960
_cell_length_b     7.48080
_cell_length_c     6.86570
_cell_angle_alpha  97.13803
_cell_angle_beta   94.17255
_cell_angle_gamma  55.38413
_cell_volume       275.11787
_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 0.34601 0.32721 0.50006 1.00000
  Tl1 Tl 0.03539 0.98231 0.99938 1.00000
  Au1 Au 0.65344 0.67306 0.49967 1.00000
  Cl1 Cl 0.01383 0.37407 0.29854 1.00000
  Cl2 Cl 0.35543 0.01004 0.68921 1.00000
  Cl3 Cl 0.61346 0.32615 0.72195 1.00000
  Cl4 Cl 0.01497 0.61123 0.70118 1.00000
  Cl5 Cl 0.35377 0.63434 0.31017 1.00000
  Cl6 Cl 0.61347 0.06165 0.27975 1.00000
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