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Tb2Np5

Alexandria ALEX

Alex-ID: agm009984342 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Np5
Alex-ID
agm009984342
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.70
ų
Cell a
5.8197
Å
Cell b
5.8197
Å
Cell c
8.6010
Å
α angle
87.94
°
β angle
87.94
°
γ angle
34.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Np5
Tb
2.00 · 28.6%
Np
5.00 · 71.4%

Energy & Stability

Energy above hull
0.3845
eV/atom
Formation energy
0.3845
eV/atom
Corrected total energy
-71.2768
eV
Raw total energy
-71.2768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
18.2323
Total magnetisation
4.4816
μB

Additional Information

Prototype ID

A2B5_218_spg12

Decomposition

Np Tb

Computed at

2024-04-06 15:01:12

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: agm009984342).

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 agm009984342
data_agm009984342
_cell_length_a     5.81968
_cell_length_b     5.81968
_cell_length_c     8.60099
_cell_angle_alpha  87.94012
_cell_angle_beta   87.94012
_cell_angle_gamma  34.69578
_cell_volume       165.69820
_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 0.13348 0.13348 0.42226 1.00000
  Tb2 Tb 0.86652 0.86652 0.57774 1.00000
  Np1 Np 0.27720 0.27720 0.90554 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.72280 0.72280 0.09446 1.00000
  Np4 Np 0.56408 0.56408 0.78688 1.00000
  Np5 Np 0.43592 0.43592 0.21312 1.00000
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