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Th6Mn2In

Alexandria ALEX

Alex-ID: agm005705945 · Space group: Immm (#71)

Basic Information

Formula
Th6Mn2In
Alex-ID
agm005705945
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
489.36
ų
Cell a
8.6336
Å
Cell b
8.6359
Å
Cell c
8.6337
Å
α angle
102.01
°
β angle
112.74
°
γ angle
113.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Mn2In
Th
12.00 · 66.7%
Mn
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-131.0938
eV
Raw total energy
-131.0938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
23.3817
Total magnetisation
-0.7100
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Th3In Th Mn

Computed at

2023-07-08 23:34:00.027764

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: agm005705945).

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 agm005705945
data_agm005705945
_cell_length_a     8.63358
_cell_length_b     8.63594
_cell_length_c     8.63373
_cell_angle_alpha  102.01129
_cell_angle_beta   112.73639
_cell_angle_gamma  113.90616
_cell_volume       489.36066
_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 0.48376 0.29353 0.19053 1.00000
  Th2 Th 0.51624 0.70647 0.80947 1.00000
  Th3 Th 0.89697 0.70647 0.19021 1.00000
  Th4 Th 0.10303 0.29353 0.80979 1.00000
  Th5 Th 0.20465 0.75725 0.96093 1.00000
  Th6 Th 0.79535 0.24274 0.03906 1.00000
  Th7 Th 0.79627 0.75722 0.55261 1.00000
  Th8 Th 0.20373 0.24279 0.44740 1.00000
  Th9 Th 0.30996 0.98071 0.67071 1.00000
  Th10 Th 0.69004 0.01929 0.32929 1.00000
  Th11 Th 0.69010 0.36146 0.67142 1.00000
  Th12 Th 0.30990 0.63854 0.32858 1.00000
  Mn1 Mn 0.49996 0.38189 0.88196 1.00000
  Mn2 Mn 0.50004 0.61812 0.11805 1.00000
  Mn3 Mn 0.34509 0.00004 0.34507 1.00000
  Mn4 Mn 0.65491 0.99996 0.65493 1.00000
  In1 In 1.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00001 1.00000
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