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TbNp3(PaAs2)4

Alexandria ALEX

Alex-ID: agm044659087 · Space group: R-3m (#166)

Basic Information

Formula
TbNp3(PaAs2)4
Alex-ID
agm044659087
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
391.39
ų
Cell a
8.1822
Å
Cell b
8.1822
Å
Cell c
8.1822
Å
α angle
60.46
°
β angle
60.46
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNp3(PaAs2)4
Tb
1.00 · 6.3%
Np
3.00 · 18.8%
Pa
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.9816
eV/atom
Corrected total energy
-134.3508
eV
Raw total energy
-134.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
36.1984
Total magnetisation
13.6723
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

NpPa3As4 NpPaAs2 Tb5PaAs6

Computed at

2024-12-02 21:20:38

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: agm044659087).

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 agm044659087
data_agm044659087
_cell_length_a     8.18218
_cell_length_b     8.18218
_cell_length_c     8.18218
_cell_angle_alpha  60.46255
_cell_angle_beta   60.46255
_cell_angle_gamma  60.46255
_cell_volume       391.38973
_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 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  As1 As 0.74938 0.24947 0.74938 1.00000
  As2 As 0.24947 0.74938 0.74938 1.00000
  As3 As 0.75032 0.75032 0.75032 1.00000
  As4 As 0.74938 0.74938 0.24947 1.00000
  As5 As 0.25062 0.25062 0.75053 1.00000
  As6 As 0.24968 0.24968 0.24968 1.00000
  As7 As 0.75053 0.25062 0.25062 1.00000
  As8 As 0.25062 0.75053 0.25062 1.00000
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