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ScB2W

Alexandria ALEX

Alex-ID: agm005689448 · Space group: P2/c (#13)

Basic Information

Formula
ScB2W
Alex-ID
agm005689448
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
180.96
ų
Cell a
4.5149
Å
Cell b
4.5704
Å
Cell c
9.0583
Å
α angle
90.00
°
β angle
104.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScB2W
Sc
4.00 · 25.0%
B
8.00 · 50.0%
W
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.5533
eV/atom
Corrected total energy
-139.4116
eV
Raw total energy
-139.4116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1986
eV
DOS at Fermi level
4.0505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7803_spg13

Decomposition

ScB2 W

Computed at

2023-07-11 19:28:38.599608

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: agm005689448).

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 agm005689448
data_agm005689448
_cell_length_a     4.51492
_cell_length_b     4.57044
_cell_length_c     9.05830
_cell_angle_alpha  90.00000
_cell_angle_beta   104.51008
_cell_angle_gamma  90.00000
_cell_volume       180.95746
_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 0.94865 0.62675 0.64795 1.00000
  Sc2 Sc 0.05135 0.37325 0.35205 1.00000
  Sc3 Sc 0.55135 0.62675 0.85205 1.00000
  Sc4 Sc 0.44865 0.37325 0.14795 1.00000
  B1 B 0.89859 0.36847 0.05111 1.00000
  B2 B 0.10141 0.63153 0.94889 1.00000
  B3 B 0.60141 0.36847 0.44889 1.00000
  B4 B 0.39859 0.63153 0.55111 1.00000
  B5 B 0.59687 0.12887 0.94029 1.00000
  B6 B 0.40313 0.87113 0.05971 1.00000
  B7 B 0.90313 0.12887 0.55971 1.00000
  B8 B 0.09687 0.87113 0.44029 1.00000
  W1 W 0.55253 0.87674 0.35760 1.00000
  W2 W 0.44747 0.12326 0.64240 1.00000
  W3 W 0.94747 0.87674 0.14240 1.00000
  W4 W 0.05253 0.12326 0.85760 1.00000
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