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ThNp2As3

Alexandria ALEX

Alex-ID: agm017254064 · Space group: C2/m (#12)

Basic Information

Formula
ThNp2As3
Alex-ID
agm017254064
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.02
ų
Cell a
7.2341
Å
Cell b
7.2341
Å
Cell c
7.1880
Å
α angle
80.34
°
β angle
99.66
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNp2As3
Th
2.00 · 16.7%
Np
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.8995
eV/atom
Corrected total energy
-105.2990
eV
Raw total energy
-105.2990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
45.4778
Total magnetisation
0.0565
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

ThNp4As5 Th2NpAs3

Computed at

2025-04-15 04:35:59

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: agm017254064).

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 agm017254064
data_agm017254064
_cell_length_a     7.23407
_cell_length_b     7.23407
_cell_length_c     7.18796
_cell_angle_alpha  80.34148
_cell_angle_beta   99.65852
_cell_angle_gamma  59.76785
_cell_volume       306.01831
_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 0.66580 0.66580 0.50000 1.00000
  Th2 Th 0.33420 0.33420 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.83138 0.83138 0.00000 1.00000
  Np4 Np 0.16862 0.16862 0.00000 1.00000
  As1 As 0.75982 0.24018 0.75927 1.00000
  As2 As 0.24018 0.75982 0.24073 1.00000
  As3 As 0.08518 0.58690 0.75695 1.00000
  As4 As 0.41310 0.91482 0.75695 1.00000
  As5 As 0.58690 0.08518 0.24305 1.00000
  As6 As 0.91482 0.41310 0.24305 1.00000
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