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TbMnN2

Alexandria ALEX

Alex-ID: agm005803178 · Space group: Pnma (#62)

Basic Information

Formula
TbMnN2
Alex-ID
agm005803178
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
185.20
ų
Cell a
3.2425
Å
Cell b
5.4370
Å
Cell c
10.5048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMnN2
Tb
4.00 · 25.0%
Mn
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.1471
eV/atom
Corrected total energy
-137.1807
eV
Raw total energy
-137.1807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
6.7606
Total magnetisation
10.8969
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

Tb2MnN3 MnN

Computed at

2023-07-13 02:34:35.145962

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: agm005803178).

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 agm005803178
data_agm005803178
_cell_length_a     3.24252
_cell_length_b     5.43697
_cell_length_c     10.50484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.19505
_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 0.75000 0.09427 0.14244 1.00000
  Tb2 Tb 0.25000 0.90573 0.85756 1.00000
  Tb3 Tb 0.75000 0.59427 0.35756 1.00000
  Tb4 Tb 0.25000 0.40573 0.64244 1.00000
  Mn1 Mn 0.25000 0.58341 0.10797 1.00000
  Mn2 Mn 0.25000 0.08341 0.39203 1.00000
  Mn3 Mn 0.75000 0.41659 0.89203 1.00000
  Mn4 Mn 0.75000 0.91659 0.60797 1.00000
  N1 N 0.75000 0.21245 0.48670 1.00000
  N2 N 0.25000 0.78755 0.51330 1.00000
  N3 N 0.75000 0.71245 0.01330 1.00000
  N4 N 0.25000 0.28755 0.98670 1.00000
  N5 N 0.75000 0.15828 0.75588 1.00000
  N6 N 0.25000 0.34172 0.25588 1.00000
  N7 N 0.75000 0.65828 0.74412 1.00000
  N8 N 0.25000 0.84172 0.24412 1.00000
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