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Th2NpSe4

Alexandria ALEX

Alex-ID: agm096622296 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th2NpSe4
Alex-ID
agm096622296
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
209.34
ų
Cell a
7.1548
Å
Cell b
4.1775
Å
Cell c
7.0056
Å
α angle
90.00
°
β angle
91.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NpSe4
Th
2.00 · 28.6%
Np
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-1.3375
eV/atom
Corrected total energy
-51.1104
eV
Raw total energy
-51.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
12.8211
Total magnetisation
4.6896
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

ThSe2 Th7Se12 Np2Se

Computed at

2025-04-11 12:32:28

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: agm096622296).

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 agm096622296
data_agm096622296
_cell_length_a     7.15478
_cell_length_b     4.17752
_cell_length_c     7.00562
_cell_angle_alpha  90.00000
_cell_angle_beta   91.24523
_cell_angle_gamma  90.00000
_cell_volume       209.34287
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.26126 0.50000 0.16638 1.00000
  Se2 Se 0.24913 0.00000 0.66137 1.00000
  Se3 Se 0.75087 0.00000 0.33863 1.00000
  Se4 Se 0.73874 0.50000 0.83362 1.00000
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