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Th3MnBi

Alexandria ALEX

Alex-ID: agm005771774 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th3MnBi
Alex-ID
agm005771774
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.63
ų
Cell a
5.0216
Å
Cell b
7.3120
Å
Cell c
8.5953
Å
α angle
115.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3MnBi
Th
6.00 · 60.0%
Mn
2.00 · 20.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2502
eV/atom
Corrected total energy
-73.1369
eV
Raw total energy
-73.1369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
6.2855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_504_spg65

Decomposition

Th3MnBi

Computed at

2023-07-04 18:08:50.505769

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: agm005771774).

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 agm005771774
data_agm005771774
_cell_length_a     5.02156
_cell_length_b     7.31204
_cell_length_c     8.59530
_cell_angle_alpha  115.17304
_cell_angle_beta   89.99796
_cell_angle_gamma  90.00012
_cell_volume       285.62728
_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 0.50000 0.27094 0.00000 1.00000
  Th2 Th 0.99997 0.87587 0.75174 1.00000
  Th3 Th 0.50000 0.72906 1.00000 1.00000
  Th4 Th 0.50000 0.50000 0.50000 1.00000
  Th5 Th 0.00003 0.12413 0.24826 1.00000
  Th6 Th 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50007 0.13709 0.27418 1.00000
  Mn2 Mn 0.49993 0.86291 0.72582 1.00000
  Bi1 Bi 0.00001 0.63270 0.26541 1.00000
  Bi2 Bi 0.99999 0.36730 0.73459 1.00000
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