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Ca5W

Alexandria ALEX

Alex-ID: agm005448927 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca5W
Alex-ID
agm005448927
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
233.44
ų
Cell a
6.5723
Å
Cell b
6.5723
Å
Cell c
6.2402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5W
Ca
5.00 · 83.3%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
1.1818
eV/atom
Formation energy
1.1818
eV/atom
Corrected total energy
-15.8726
eV
Raw total energy
-15.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6765
Total magnetisation
4.9150
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

W Ca

Computed at

2023-03-19 06:41:48.382230

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: agm005448927).

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 agm005448927
data_agm005448927
_cell_length_a     6.57233
_cell_length_b     6.57233
_cell_length_c     6.24020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       233.43616
_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
  Ca1 Ca 0.33333 0.66667 0.00000 1.00000
  Ca2 Ca 0.66667 0.33333 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Ca4 Ca 0.00000 0.50000 0.50000 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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