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TbMn3(BiN3)2

Alexandria ALEX

Alex-ID: agm039942002 · Space group: C2/m (#12)

Basic Information

Formula
TbMn3(BiN3)2
Alex-ID
agm039942002
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.08
ų
Cell a
5.4180
Å
Cell b
5.4180
Å
Cell c
6.0931
Å
α angle
81.64
°
β angle
81.64
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMn3(BiN3)2
Tb
1.00 · 8.3%
Mn
3.00 · 25.0%
Bi
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5131
eV/atom
Formation energy
-0.0755
eV/atom
Corrected total energy
-88.5232
eV
Raw total energy
-88.5232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.5352
Total magnetisation
9.1977
μB

Additional Information

Prototype ID

AB2C3D6_565_spg2

Decomposition

Tb2MnN3 MnN BiN

Computed at

2024-10-22 14:27:15.696764

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: agm039942002).

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 agm039942002
data_agm039942002
_cell_length_a     5.41796
_cell_length_b     5.41796
_cell_length_c     6.09310
_cell_angle_alpha  81.64107
_cell_angle_beta   81.64107
_cell_angle_gamma  120.07029
_cell_volume       148.08485
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.83613 0.16387 0.50000 1.00000
  Mn2 Mn 0.16387 0.83613 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.66704 0.33296 0.00000 1.00000
  Bi2 Bi 0.33296 0.66704 0.00000 1.00000
  N1 N 0.56603 0.89142 0.32265 1.00000
  N2 N 0.78284 0.78284 0.67460 1.00000
  N3 N 0.43397 0.10858 0.67735 1.00000
  N4 N 0.89142 0.56603 0.32265 1.00000
  N5 N 0.21716 0.21716 0.32540 1.00000
  N6 N 0.10858 0.43397 0.67735 1.00000
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