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Tb2Np3N6

Alexandria ALEX

Alex-ID: agm012102999 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Np3N6
Alex-ID
agm012102999
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.28
ų
Cell a
3.5677
Å
Cell b
6.2637
Å
Cell c
8.8370
Å
α angle
72.37
°
β angle
85.46
°
γ angle
85.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Np3N6
Tb
2.00 · 18.2%
Np
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2398
eV/atom
Formation energy
-1.3041
eV/atom
Corrected total energy
-110.1464
eV
Raw total energy
-110.1464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
15.0073
Total magnetisation
9.0013
μB

Additional Information

Prototype ID

A2B3C6_95_spg12

Decomposition

Tb5NpN6 NpN Np2N3

Computed at

2024-05-30 14:49:45.638426

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: agm012102999).

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 agm012102999
data_agm012102999
_cell_length_a     3.56767
_cell_length_b     6.26368
_cell_length_c     8.83704
_cell_angle_alpha  72.36813
_cell_angle_beta   85.46027
_cell_angle_gamma  85.40315
_cell_volume       187.28340
_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 0.73579 0.53424 0.82179 1.00000
  Tb2 Tb 0.26421 0.46576 0.17821 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.21828 0.03510 0.66148 1.00000
  Np3 Np 0.78172 0.96490 0.33852 1.00000
  N1 N 0.38743 0.83326 0.19475 1.00000
  N2 N 0.79676 0.28981 0.10503 1.00000
  N3 N 0.61257 0.16674 0.80525 1.00000
  N4 N 0.20324 0.71019 0.89497 1.00000
  N5 N 0.25586 0.14768 0.40313 1.00000
  N6 N 0.74414 0.85232 0.59687 1.00000
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