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Th4NpSe5

Alexandria ALEX

Alex-ID: agm058507397 · Space group: C2/m (#12)

Basic Information

Formula
Th4NpSe5
Alex-ID
agm058507397
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.63
ų
Cell a
7.2304
Å
Cell b
7.2304
Å
Cell c
10.1395
Å
α angle
62.37
°
β angle
62.37
°
γ angle
33.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4NpSe5
Th
4.00 · 40.0%
Np
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.4510
eV/atom
Corrected total energy
-74.5933
eV
Raw total energy
-74.5933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
11.6142
Total magnetisation
4.2306
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Th7Se8 Np2Se ThSe

Computed at

2024-11-01 06:07:13.826783

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: agm058507397).

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 agm058507397
data_agm058507397
_cell_length_a     7.23040
_cell_length_b     7.23040
_cell_length_c     10.13946
_cell_angle_alpha  62.36694
_cell_angle_beta   62.36694
_cell_angle_gamma  33.90873
_cell_volume       258.62670
_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 0.60290 0.60290 0.09816 1.00000
  Th2 Th 0.19888 0.19888 0.69587 1.00000
  Th3 Th 0.80112 0.80112 0.30413 1.00000
  Th4 Th 0.39710 0.39710 0.90184 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.19788 0.19788 0.20716 1.00000
  Se2 Se 0.80212 0.80212 0.79284 1.00000
  Se3 Se 0.40551 0.40551 0.40197 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
  Se5 Se 0.59449 0.59449 0.59803 1.00000
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