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Sc2BeW

Alexandria ALEX

Alex-ID: agm004046366 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2BeW
Alex-ID
agm004046366
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
68.13
ų
Cell a
5.0498
Å
Cell b
5.0498
Å
Cell c
4.0489
Å
α angle
66.37
°
β angle
66.37
°
γ angle
47.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2BeW
Sc
2.00 · 50.0%
Be
1.00 · 25.0%
W
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4080
eV/atom
Formation energy
0.2885
eV/atom
Corrected total energy
-28.1884
eV
Raw total energy
-28.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0898
eV
DOS at Fermi level
2.7727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2_spg119

Decomposition

Be2W3 Be2W Sc

Computed at

2022-10-13 06:54:41

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: agm004046366).

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 agm004046366
data_agm004046366
_cell_length_a     5.04976
_cell_length_b     5.04976
_cell_length_c     4.04885
_cell_angle_alpha  66.36997
_cell_angle_beta   66.36997
_cell_angle_gamma  47.20422
_cell_volume       68.12750
_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
  Sc1 Sc 0.99978 0.99978 0.00022 1.00000
  Sc2 Sc 0.50022 0.50022 0.49978 1.00000
  Be1 Be 0.25000 0.25000 0.25000 1.00000
  W1 W 0.75000 0.75000 0.75000 1.00000
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