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Tb3Nd2N4

Alexandria ALEX

Alex-ID: agm005690503 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Nd2N4
Alex-ID
agm005690503
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.54
ų
Cell a
3.5396
Å
Cell b
6.1758
Å
Cell c
8.0798
Å
α angle
75.16
°
β angle
77.35
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd2N4
Tb
3.00 · 33.3%
Nd
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-1.5291
eV/atom
Corrected total energy
-69.0135
eV
Raw total energy
-69.0135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
4.3741
Total magnetisation
0.2451
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Nd6N5 Nd TbN

Computed at

2023-06-27 19:09:03.214328

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: agm005690503).

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 agm005690503
data_agm005690503
_cell_length_a     3.53957
_cell_length_b     6.17584
_cell_length_c     8.07981
_cell_angle_alpha  75.16490
_cell_angle_beta   77.34747
_cell_angle_gamma  73.34752
_cell_volume       161.53901
_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
  Tb2 Tb 0.20866 0.39944 0.18323 1.00000
  Tb3 Tb 0.79134 0.60056 0.81677 1.00000
  Nd1 Nd 0.60407 0.17778 0.61407 1.00000
  Nd2 Nd 0.39593 0.82222 0.38593 1.00000
  N1 N 0.80206 0.10271 0.29317 1.00000
  N2 N 0.19794 0.89729 0.70683 1.00000
  N3 N 0.39419 0.30321 0.90841 1.00000
  N4 N 0.60581 0.69679 0.09159 1.00000
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