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NpAs2

Alexandria ALEX

Alex-ID: agm002198331 · Space group: Pnma (#62)

Basic Information

Formula
NpAs2
Alex-ID
agm002198331
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
258.13
ų
Cell a
3.8684
Å
Cell b
6.9656
Å
Cell c
9.5797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAs2
Np
4.00 · 33.3%
As
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.5088
eV/atom
Corrected total energy
-95.0646
eV
Raw total energy
-95.0646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.5777
Total magnetisation
12.6403
μB

Additional Information

Prototype ID

AB2_132_spg62

Decomposition

NpAs2

Computed at

2018-07-16 18:08:58

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: agm002198331).

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 agm002198331
data_agm002198331
_cell_length_a     3.86837
_cell_length_b     6.96559
_cell_length_c     9.57971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.13004
_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
  Np1 Np 0.25000 0.29947 0.64604 1.00000
  Np2 Np 0.75000 0.70053 0.35396 1.00000
  Np3 Np 0.25000 0.79947 0.85396 1.00000
  Np4 Np 0.75000 0.20053 0.14604 1.00000
  As1 As 0.25000 0.39151 0.32850 1.00000
  As2 As 0.75000 0.60849 0.67150 1.00000
  As3 As 0.25000 0.89151 0.17150 1.00000
  As4 As 0.75000 0.10849 0.82850 1.00000
  As5 As 0.75000 0.11004 0.45177 1.00000
  As6 As 0.25000 0.88996 0.54823 1.00000
  As7 As 0.75000 0.61004 0.04823 1.00000
  As8 As 0.25000 0.38996 0.95177 1.00000
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