Navigation

HEAS Data Platform · Materials Science Database

BeNiW

Alexandria ALEX

Alex-ID: agm003045707 · Space group: P2/m (#10)

Basic Information

Formula
BeNiW
Alex-ID
agm003045707
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
72.33
ų
Cell a
3.8622
Å
Cell b
7.1515
Å
Cell c
2.6213
Å
α angle
87.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNiW
Be
2.00 · 33.3%
W
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3587
eV/atom
Formation energy
0.0426
eV/atom
Corrected total energy
-44.6708
eV
Raw total energy
-44.6708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0644
eV
DOS at Fermi level
3.0279
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_6429_spg11

Decomposition

BeNi W

Computed at

2023-03-28 09:11:24.085370

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: agm003045707).

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 agm003045707
data_agm003045707
_cell_length_a     3.86220
_cell_length_b     7.15150
_cell_length_c     2.62132
_cell_angle_alpha  87.46607
_cell_angle_beta   90.00074
_cell_angle_gamma  89.99958
_cell_volume       72.33138
_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
  Be1 Be 0.57280 0.51528 0.59763 1.00000
  Be2 Be 0.07280 0.01508 0.61434 1.00000
  W1 W 0.07281 0.33694 0.20051 1.00000
  W2 W 0.07280 0.69213 0.99674 1.00000
  Ni1 Ni 0.57281 0.17566 0.76109 1.00000
  Ni2 Ni 0.57280 0.85624 0.42830 1.00000
Get direct link