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Np2BeAs4

Alexandria ALEX

Alex-ID: agm003451002 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Np2BeAs4
Alex-ID
agm003451002
Elements
3
Sites
7
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
138.50
ų
Cell a
3.9246
Å
Cell b
3.9246
Å
Cell c
8.9919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2BeAs4
Np
2.00 · 28.6%
Be
1.00 · 14.3%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4935
eV/atom
Corrected total energy
-51.6602
eV
Raw total energy
-51.6601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
14.9207
Total magnetisation
7.3261
μB

Additional Information

Prototype ID

AB2C4_181_spg115

Decomposition

Np2BeAs4

Computed at

2022-02-16 03:11:31.706739

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: agm003451002).

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 agm003451002
data_agm003451002
_cell_length_a     3.92460
_cell_length_b     3.92460
_cell_length_c     8.99188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.49756
_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 0.50000 0.00000 0.75535 1.00000
  Np2 Np 0.00000 0.50000 0.24465 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.13681 1.00000
  As2 As 0.00000 0.50000 0.86319 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
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