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Be2NiW

Alexandria ALEX

Alex-ID: agm004101065 · Space group: Amm2 (#38)

Basic Information

Formula
Be2NiW
Alex-ID
agm004101065
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
43.10
ų
Cell a
3.5496
Å
Cell b
2.5991
Å
Cell c
4.8504
Å
α angle
74.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2NiW
Ni
1.00 · 25.0%
W
1.00 · 25.0%
Be
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3222
eV/atom
Formation energy
-0.0344
eV/atom
Corrected total energy
-26.3273
eV
Raw total energy
-26.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
2.3385
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_17_spg6

Decomposition

Be2W3 BeNi Be2W

Computed at

2022-09-16 12:31:20

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: agm004101065).

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 agm004101065
data_agm004101065
_cell_length_a     3.54957
_cell_length_b     2.59907
_cell_length_c     4.85035
_cell_angle_alpha  74.42097
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       43.10327
_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
  Ni1 Ni 0.00000 0.46725 0.43938 1.00000
  W1 W 0.50000 0.79815 0.78046 1.00000
  Be1 Be 0.00000 0.17692 0.02305 1.00000
  Be2 Be 0.50000 0.05768 0.25710 1.00000
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