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Np(BeAs)2

Alexandria ALEX

Alex-ID: agm002201233 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Np(BeAs)2
Alex-ID
agm002201233
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
86.75
ų
Cell a
3.8491
Å
Cell b
3.8491
Å
Cell c
6.7613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(BeAs)2
Np
1.00 · 20.0%
Be
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.2966
eV/atom
Corrected total energy
-31.1751
eV
Raw total energy
-31.1751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.1628
Total magnetisation
4.6643
μB

Additional Information

Prototype ID

AB2C2_7_spg164

Decomposition

Np2BeAs3 Be3As2 Be

Computed at

2018-06-25 15:43:56

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: agm002201233).

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 agm002201233
data_agm002201233
_cell_length_a     3.84906
_cell_length_b     3.84906
_cell_length_c     6.76126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       86.74987
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.66667 0.66667 0.63917 1.00000
  Be2 Be 0.33333 0.33333 0.36083 1.00000
  As1 As 0.66667 0.66667 0.28784 1.00000
  As2 As 0.33333 0.33333 0.71216 1.00000
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