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Tb4NpSe8

Alexandria ALEX

Alex-ID: agm097684464 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb4NpSe8
Alex-ID
agm097684464
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
408.02
ų
Cell a
8.1982
Å
Cell b
8.1982
Å
Cell c
7.0100
Å
α angle
89.99
°
β angle
90.01
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4NpSe8
Tb
4.00 · 30.8%
Np
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-1.5837
eV/atom
Corrected total energy
-79.9836
eV
Raw total energy
-79.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4655
Total magnetisation
2.9837
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

NpSe2 Tb2Se3

Computed at

2025-06-18 18:31:22

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: agm097684464).

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 agm097684464
data_agm097684464
_cell_length_a     8.19825
_cell_length_b     8.19825
_cell_length_c     7.00998
_cell_angle_alpha  89.98803
_cell_angle_beta   90.01197
_cell_angle_gamma  120.00144
_cell_volume       408.02168
_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 0.99886 0.00114 0.99971 1.00000
  Tb2 Tb 0.99875 0.50115 0.00009 1.00000
  Tb3 Tb 0.49879 0.50121 0.99920 1.00000
  Tb4 Tb 0.49885 0.00125 0.00009 1.00000
  Np1 Np 0.99873 0.00127 0.49974 1.00000
  Se1 Se 0.83798 0.16202 0.75420 1.00000
  Se2 Se 0.83810 0.67969 0.75400 1.00000
  Se3 Se 0.33192 0.66808 0.78853 1.00000
  Se4 Se 0.32031 0.16190 0.75400 1.00000
  Se5 Se 0.67731 0.84027 0.24534 1.00000
  Se6 Se 0.66530 0.33470 0.21116 1.00000
  Se7 Se 0.15973 0.32269 0.24534 1.00000
  Se8 Se 0.15957 0.84043 0.24565 1.00000
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