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Tb2TmNbN4

Alexandria ALEX

Alex-ID: agm004842282 · Space group: P2/m (#10)

Basic Information

Formula
Tb2TmNbN4
Alex-ID
agm004842282
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
107.33
ų
Cell a
3.3496
Å
Cell b
5.8148
Å
Cell c
5.8324
Å
α angle
109.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmNbN4
Tb
2.00 · 25.0%
Tm
1.00 · 12.5%
Nb
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-1.7186
eV/atom
Corrected total energy
-69.3650
eV
Raw total energy
-69.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
2.1833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

TmNbN2 TbN

Computed at

2022-07-18 09:11:15.179673

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: agm004842282).

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 agm004842282
data_agm004842282
_cell_length_a     3.34961
_cell_length_b     5.81479
_cell_length_c     5.83244
_cell_angle_alpha  109.11850
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.33433
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.23465 0.22977 1.00000
  N2 N 0.50000 0.76535 0.77023 1.00000
  N3 N 0.00000 0.24277 0.76708 1.00000
  N4 N 0.00000 0.75723 0.23292 1.00000
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