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AcAs5W3

Alexandria ALEX

Alex-ID: agm072248233 · Space group: P6/mmm (#191)

Basic Information

Formula
AcAs5W3
Alex-ID
agm072248233
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
195.26
ų
Cell a
5.4825
Å
Cell b
5.4825
Å
Cell c
7.5011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAs5W3
Ac
1.00 · 11.1%
As
5.00 · 55.6%
W
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3785
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-66.3715
eV
Raw total energy
-66.3715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

As3W2 AcAs W

Computed at

2024-09-23 13:24:26.230011

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: agm072248233).

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 agm072248233
data_agm072248233
_cell_length_a     5.48254
_cell_length_b     5.48254
_cell_length_c     7.50111
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.26263
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.66667 0.33333 0.78394 1.00000
  As3 As 0.33333 0.66667 0.21606 1.00000
  As4 As 0.33333 0.66667 0.78394 1.00000
  As5 As 0.66667 0.33333 0.21606 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.50000 1.00000
  W3 W 0.00000 0.50000 0.50000 1.00000
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