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BeNiW

Alexandria ALEX

Alex-ID: agm003045700 · Space group: Immm (#71)

Basic Information

Formula
BeNiW
Alex-ID
agm003045700
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
70.62
ų
Cell a
4.7643
Å
Cell b
4.7527
Å
Cell c
3.9553
Å
α angle
65.50
°
β angle
114.49
°
γ angle
85.35
°

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
0.3013
eV/atom
Formation energy
-0.0148
eV/atom
Corrected total energy
-45.0152
eV
Raw total energy
-45.0152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
3.5920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_632_spg71

Decomposition

BeNi W

Computed at

2023-03-28 09:11:30.429452

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: agm003045700).

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 agm003045700
data_agm003045700
_cell_length_a     4.76427
_cell_length_b     4.75267
_cell_length_c     3.95530
_cell_angle_alpha  65.49950
_cell_angle_beta   114.49349
_cell_angle_gamma  85.35424
_cell_volume       70.61777
_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 0.24973 0.00905 0.37152 1.00000
  Be2 Be 0.92616 0.67872 0.37510 1.00000
  W1 W 0.84217 0.09202 0.62581 1.00000
  W2 W 0.33376 0.59580 0.12080 1.00000
  Ni1 Ni 0.75451 0.52009 0.86878 1.00000
  Ni2 Ni 0.42182 0.16750 0.87815 1.00000
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