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Th6Mn

Alexandria ALEX

Alex-ID: agm010146842 · Space group: I4/mcm (#140)

Basic Information

Formula
Th6Mn
Alex-ID
agm010146842
Elements
2
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
413.74
ų
Cell a
8.9717
Å
Cell b
8.9717
Å
Cell c
8.9717
Å
α angle
95.84
°
β angle
95.84
°
γ angle
142.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Mn
Th
12.00 · 85.7%
Mn
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
0.0653
eV/atom
Corrected total energy
-106.4939
eV
Raw total energy
-106.4939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
20.3972
Total magnetisation
1.7926
μB

Additional Information

Prototype ID

AB6_115_spg140

Decomposition

Mn Th

Computed at

2024-03-17 14:54:57.218534

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: agm010146842).

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 agm010146842
data_agm010146842
_cell_length_a     8.97168
_cell_length_b     8.97168
_cell_length_c     8.97168
_cell_angle_alpha  95.83697
_cell_angle_beta   95.83697
_cell_angle_gamma  142.80699
_cell_volume       413.74206
_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 0.41017 0.69355 0.10371 1.00000
  Th2 Th 0.89913 0.39913 0.29826 1.00000
  Th3 Th 0.60087 0.89913 0.50000 1.00000
  Th4 Th 0.58983 0.30645 0.89629 1.00000
  Th5 Th 0.10087 0.60087 0.70174 1.00000
  Th6 Th 0.69355 0.58983 0.28338 1.00000
  Th7 Th 0.30645 0.41017 0.71662 1.00000
  Th8 Th 0.08983 0.19355 0.28338 1.00000
  Th9 Th 0.19355 0.91017 0.10371 1.00000
  Th10 Th 0.91017 0.80645 0.71662 1.00000
  Th11 Th 0.39913 0.10087 0.50000 1.00000
  Th12 Th 0.80645 0.08983 0.89629 1.00000
  Mn1 Mn 0.25000 0.25000 0.00000 1.00000
  Mn2 Mn 0.75000 0.75000 0.00000 1.00000
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