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Np3As2H

Alexandria ALEX

Alex-ID: agm005882986 · Space group: Immm (#71)

Basic Information

Formula
Np3As2H
Alex-ID
agm005882986
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.89
ų
Cell a
4.3960
Å
Cell b
7.8853
Å
Cell c
9.8424
Å
α angle
126.92
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3As2H
Np
6.00 · 50.0%
As
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-107.0340
eV
Raw total energy
-107.0340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
33.0846
Total magnetisation
26.5491
μB

Additional Information

Prototype ID

AB2C3_1350_spg71

Decomposition

Np2AsH3 NpAs Np

Computed at

2023-07-10 02:50:20.713968

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: agm005882986).

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 agm005882986
data_agm005882986
_cell_length_a     4.39598
_cell_length_b     7.88532
_cell_length_c     9.84236
_cell_angle_alpha  126.92366
_cell_angle_beta   102.90407
_cell_angle_gamma  90.00001
_cell_volume       261.88816
_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 0.50165 0.75000 0.00000 1.00000
  Np2 Np 0.49835 0.25000 1.00000 1.00000
  Np3 Np 0.84022 0.01090 0.68113 1.00000
  Np4 Np 0.15909 0.48910 0.31887 1.00000
  Np5 Np 0.84091 0.51090 0.68113 1.00000
  Np6 Np 0.15978 0.98910 0.31887 1.00000
  As1 As 0.35239 0.27858 0.70474 1.00000
  As2 As 0.35235 0.77858 0.70474 1.00000
  As3 As 0.64765 0.22142 0.29526 1.00000
  As4 As 0.64761 0.72142 0.29526 1.00000
  H1 H 0.99836 0.25000 1.00000 1.00000
  H2 H 0.00164 0.75000 0.00000 1.00000
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