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Th8MnBi6

Alexandria ALEX

Alex-ID: agm071839645 · Space group: R-3 (#148)

Basic Information

Formula
Th8MnBi6
Alex-ID
agm071839645
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
501.44
ų
Cell a
8.4188
Å
Cell b
8.4188
Å
Cell c
8.4188
Å
α angle
68.98
°
β angle
68.98
°
γ angle
68.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8MnBi6
Th
8.00 · 53.3%
Mn
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.3953
eV/atom
Corrected total energy
-97.7637
eV
Raw total energy
-97.7637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Th2Bi Th5MnBi3 Th3Bi4

Computed at

2024-10-06 18:25:46.653084

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: agm071839645).

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 agm071839645
data_agm071839645
_cell_length_a     8.41876
_cell_length_b     8.41876
_cell_length_c     8.41876
_cell_angle_alpha  68.97614
_cell_angle_beta   68.97614
_cell_angle_gamma  68.97614
_cell_volume       501.43789
_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 0.33099 0.33099 0.33099 1.00000
  Th2 Th 0.66901 0.66901 0.66901 1.00000
  Th3 Th 0.83742 0.07827 0.31597 1.00000
  Th4 Th 0.31597 0.83742 0.07827 1.00000
  Th5 Th 0.07827 0.31597 0.83742 1.00000
  Th6 Th 0.16258 0.92173 0.68403 1.00000
  Th7 Th 0.68403 0.16258 0.92173 1.00000
  Th8 Th 0.92173 0.68403 0.16258 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.08628 0.68538 0.48424 1.00000
  Bi2 Bi 0.48424 0.08628 0.68538 1.00000
  Bi3 Bi 0.68538 0.48424 0.08628 1.00000
  Bi4 Bi 0.91372 0.31462 0.51576 1.00000
  Bi5 Bi 0.51576 0.91372 0.31462 1.00000
  Bi6 Bi 0.31462 0.51576 0.91372 1.00000
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