Navigation

HEAS Data Platform · Materials Science Database

Tb2Zr2Np5

Alexandria ALEX

Alex-ID: agm008670100 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Zr2Np5
Alex-ID
agm008670100
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.20
ų
Cell a
3.4095
Å
Cell b
5.4835
Å
Cell c
11.4887
Å
α angle
88.01
°
β angle
76.42
°
γ angle
96.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zr2Np5
Tb
2.00 · 22.2%
Zr
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3000
eV/atom
Formation energy
0.3000
eV/atom
Corrected total energy
-88.3650
eV
Raw total energy
-88.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
23.2900
Total magnetisation
1.0629
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

Tb Zr Np

Computed at

2024-03-09 04:37:18.078389

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: agm008670100).

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 agm008670100
data_agm008670100
_cell_length_a     3.40953
_cell_length_b     5.48354
_cell_length_c     11.48868
_cell_angle_alpha  88.00812
_cell_angle_beta   76.42030
_cell_angle_gamma  96.13381
_cell_volume       207.19735
_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 0.74338 0.63548 0.31895 1.00000
  Tb2 Tb 0.25662 0.36452 0.68105 1.00000
  Zr1 Zr 0.43663 0.12978 0.21825 1.00000
  Zr2 Zr 0.56337 0.87022 0.78175 1.00000
  Np1 Np 0.78987 0.40171 0.94147 1.00000
  Np2 Np 0.21013 0.59829 0.05853 1.00000
  Np3 Np 0.80037 0.14150 0.47010 1.00000
  Np4 Np 0.19963 0.85850 0.52990 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
Get direct link