Navigation

HEAS Data Platform · Materials Science Database

Th6Mn2Bi

Alexandria ALEX

Alex-ID: agm005706032 · Space group: Immm (#71)

Basic Information

Formula
Th6Mn2Bi
Alex-ID
agm005706032
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
500.26
ų
Cell a
8.7196
Å
Cell b
8.7196
Å
Cell c
8.7196
Å
α angle
100.06
°
β angle
114.01
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Mn2Bi
Th
12.00 · 66.7%
Mn
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-133.7834
eV
Raw total energy
-133.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
26.6653
Total magnetisation
6.0974
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Th3MnBi Th Mn

Computed at

2023-07-08 19:17:24.845762

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: agm005706032).

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 agm005706032
data_agm005706032
_cell_length_a     8.71963
_cell_length_b     8.71963
_cell_length_c     8.71963
_cell_angle_alpha  100.06349
_cell_angle_beta   114.01277
_cell_angle_gamma  114.72861
_cell_volume       500.25956
_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 0.51241 0.70371 0.80870 1.00000
  Th2 Th 0.48759 0.29629 0.19130 1.00000
  Th3 Th 0.10499 0.29629 0.80870 1.00000
  Th4 Th 0.89501 0.70371 0.19130 1.00000
  Th5 Th 0.79414 0.75470 0.54884 1.00000
  Th6 Th 0.20586 0.24530 0.45116 1.00000
  Th7 Th 0.20586 0.75470 0.96056 1.00000
  Th8 Th 0.79414 0.24530 0.03944 1.00000
  Th9 Th 0.69167 0.36183 0.67016 1.00000
  Th10 Th 0.30833 0.63817 0.32984 1.00000
  Th11 Th 0.30833 0.97848 0.67016 1.00000
  Th12 Th 0.69167 0.02152 0.32984 1.00000
  Mn1 Mn 0.50000 0.38210 0.88210 1.00000
  Mn2 Mn 0.50000 0.61790 0.11790 1.00000
  Mn3 Mn 0.64072 0.00000 0.64072 1.00000
  Mn4 Mn 0.35928 1.00000 0.35928 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
Get direct link