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Tb2Np2Nb3

Alexandria ALEX

Alex-ID: agm010082142 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Np2Nb3
Alex-ID
agm010082142
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.09
ų
Cell a
3.3724
Å
Cell b
5.4199
Å
Cell c
8.7249
Å
α angle
93.87
°
β angle
91.11
°
γ angle
80.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Np2Nb3
Tb
2.00 · 28.6%
Np
2.00 · 28.6%
Nb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2735
eV/atom
Formation energy
0.2735
eV/atom
Corrected total energy
-63.4410
eV
Raw total energy
-63.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_532_spg12

Decomposition

Tb Np Nb

Computed at

2024-03-07 05:56:02.133220

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: agm010082142).

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 agm010082142
data_agm010082142
_cell_length_a     3.37243
_cell_length_b     5.41986
_cell_length_c     8.72485
_cell_angle_alpha  93.87356
_cell_angle_beta   91.10932
_cell_angle_gamma  80.87194
_cell_volume       157.08854
_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 0.88765 0.24686 0.40289 1.00000
  Tb2 Tb 0.11235 0.75314 0.59711 1.00000
  Np1 Np 0.27350 0.43293 0.09044 1.00000
  Np2 Np 0.72650 0.56707 0.90956 1.00000
  Nb1 Nb 0.47213 0.21111 0.74797 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.52787 0.78889 0.25203 1.00000
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