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Tb4Pr2Np

Alexandria ALEX

Alex-ID: agm015325867 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4Pr2Np
Alex-ID
agm015325867
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.29
ų
Cell a
20.0605
Å
Cell b
20.0605
Å
Cell c
20.0605
Å
α angle
10.33
°
β angle
10.33
°
γ angle
10.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr2Np
Tb
4.00 · 57.1%
Pr
2.00 · 28.6%
Np
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
0.1925
eV/atom
Corrected total energy
-39.6902
eV
Raw total energy
-39.6902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
14.9971
Total magnetisation
4.4744
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Tb5Pr3 Tb5Pr Np

Computed at

2025-04-22 21:29:36

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: agm015325867).

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 agm015325867
data_agm015325867
_cell_length_a     20.06054
_cell_length_b     20.06054
_cell_length_c     20.06054
_cell_angle_alpha  10.32723
_cell_angle_beta   10.32723
_cell_angle_gamma  10.32723
_cell_volume       225.29243
_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 0.30985 0.30985 0.30985 1.00000
  Tb2 Tb 0.12167 0.12167 0.12167 1.00000
  Tb3 Tb 0.69015 0.69015 0.69015 1.00000
  Tb4 Tb 0.87833 0.87833 0.87833 1.00000
  Pr1 Pr 0.40580 0.40580 0.40580 1.00000
  Pr2 Pr 0.59420 0.59420 0.59420 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
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