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BeNiW

Alexandria ALEX

Alex-ID: agm003045697 · Space group: C2/m (#12)

Basic Information

Formula
BeNiW
Alex-ID
agm003045697
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.96
ų
Cell a
5.0891
Å
Cell b
5.3776
Å
Cell c
2.6418
Å
α angle
75.84
°
β angle
89.95
°
γ angle
93.51
°

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
0.3628
eV/atom
Formation energy
0.0467
eV/atom
Corrected total energy
-44.6461
eV
Raw total energy
-44.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
3.5662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_69_spg63

Decomposition

BeNi W

Computed at

2015-04-13 09:54:12

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: agm003045697).

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 agm003045697
data_agm003045697
_cell_length_a     5.08909
_cell_length_b     5.37764
_cell_length_c     2.64176
_cell_angle_alpha  75.83838
_cell_angle_beta   89.94602
_cell_angle_gamma  93.50908
_cell_volume       69.95970
_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 0.34850 0.84402 0.44157 1.00000
  Be2 Be 0.84854 0.84374 0.44165 1.00000
  W1 W 0.11534 0.20575 0.75867 1.00000
  W2 W 0.58164 0.48197 0.12409 1.00000
  Ni1 Ni 0.08455 0.62776 0.04969 1.00000
  Ni2 Ni 0.61278 0.05994 0.83316 1.00000
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