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Th6Mn2Tl

Alexandria ALEX

Alex-ID: agm005704533 · Space group: Immm (#71)

Basic Information

Formula
Th6Mn2Tl
Alex-ID
agm005704533
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
492.45
ų
Cell a
8.6477
Å
Cell b
8.6623
Å
Cell c
8.6465
Å
α angle
101.83
°
β angle
112.81
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Mn2Tl
Th
12.00 · 66.7%
Mn
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
0.0513
eV/atom
Corrected total energy
-129.5566
eV
Raw total energy
-129.5566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
24.4450
Total magnetisation
4.8669
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Th3MnTl Th Mn

Computed at

2023-07-08 20:31:38.763031

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: agm005704533).

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 agm005704533
data_agm005704533
_cell_length_a     8.64771
_cell_length_b     8.66231
_cell_length_c     8.64654
_cell_angle_alpha  101.83289
_cell_angle_beta   112.80889
_cell_angle_gamma  113.96929
_cell_volume       492.44666
_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
  Th1 Th 0.48560 0.29643 0.19056 1.00000
  Th2 Th 0.51439 0.70357 0.80943 1.00000
  Th3 Th 0.89460 0.70370 0.18941 1.00000
  Th4 Th 0.10539 0.29630 0.81058 1.00000
  Th5 Th 0.20762 0.75816 0.96195 1.00000
  Th6 Th 0.79238 0.24184 0.03804 1.00000
  Th7 Th 0.79678 0.75871 0.55047 1.00000
  Th8 Th 0.20321 0.24129 0.44952 1.00000
  Th9 Th 0.30962 0.97992 0.67078 1.00000
  Th10 Th 0.69038 0.02008 0.32922 1.00000
  Th11 Th 0.69029 0.36434 0.67347 1.00000
  Th12 Th 0.30972 0.63566 0.32654 1.00000
  Mn1 Mn 0.49983 0.38267 0.88277 1.00000
  Mn2 Mn 0.50018 0.61733 0.11724 1.00000
  Mn3 Mn 0.35492 0.99982 0.35498 1.00000
  Mn4 Mn 0.64510 0.00018 0.64504 1.00000
  Tl1 Tl 1.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.99999 1.00000 0.99998 1.00000
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