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Tb2Nd5Np6

Alexandria ALEX

Alex-ID: agm008482133 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb2Nd5Np6
Alex-ID
agm008482133
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
769.45
ų
Cell a
3.5453
Å
Cell b
11.7396
Å
Cell c
18.4871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd5Np6
Tb
4.00 · 15.4%
Nd
10.00 · 38.5%
Np
12.00 · 46.2%

Energy & Stability

Energy above hull
0.3887
eV/atom
Formation energy
0.3875
eV/atom
Corrected total energy
-211.4662
eV
Raw total energy
-211.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
57.1244
Total magnetisation
4.9713
μB

Additional Information

Prototype ID

A2B5C6_227_spg55

Decomposition

Tb5Nd3 Nd Np

Computed at

2024-05-30 20:37:08.683338

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: agm008482133).

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 agm008482133
data_agm008482133
_cell_length_a     3.54535
_cell_length_b     11.73956
_cell_length_c     18.48705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       769.44586
_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 0.36699 0.30762 1.00000
  Tb2 Tb 0.00000 0.63301 0.69238 1.00000
  Tb3 Tb 0.00000 0.86699 0.19238 1.00000
  Tb4 Tb 0.00000 0.13301 0.80762 1.00000
  Nd1 Nd 0.50000 0.31988 0.47946 1.00000
  Nd2 Nd 0.50000 0.68012 0.52054 1.00000
  Nd3 Nd 0.50000 0.81988 0.02054 1.00000
  Nd4 Nd 0.50000 0.18012 0.97946 1.00000
  Nd5 Nd 0.50000 0.63931 0.31621 1.00000
  Nd6 Nd 0.50000 0.36069 0.68379 1.00000
  Nd7 Nd 0.50000 0.13931 0.18379 1.00000
  Nd8 Nd 0.50000 0.86069 0.81621 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.11236 0.35347 1.00000
  Np2 Np 0.00000 0.88764 0.64653 1.00000
  Np3 Np 0.00000 0.61236 0.14653 1.00000
  Np4 Np 0.00000 0.38764 0.85347 1.00000
  Np5 Np 0.50000 0.46378 0.17792 1.00000
  Np6 Np 0.50000 0.53622 0.82208 1.00000
  Np7 Np 0.50000 0.96378 0.32208 1.00000
  Np8 Np 0.50000 0.03622 0.67792 1.00000
  Np9 Np 0.00000 0.85057 0.37922 1.00000
  Np10 Np 0.00000 0.14943 0.62078 1.00000
  Np11 Np 0.00000 0.35057 0.12078 1.00000
  Np12 Np 0.00000 0.64943 0.87922 1.00000
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