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Ac2SbAs

Alexandria ALEX

Alex-ID: agm005674870 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ac2SbAs
Alex-ID
agm005674870
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
293.62
ų
Cell a
4.6472
Å
Cell b
4.6472
Å
Cell c
15.6987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SbAs
Ac
4.00 · 50.0%
Sb
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-1.2763
eV/atom
Corrected total energy
-44.1879
eV
Raw total energy
-44.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1742
eV
DOS at Fermi level
0.8019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_78_spg194

Decomposition

AcSb AcAs

Computed at

2023-07-11 19:11:04.106346

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: agm005674870).

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 agm005674870
data_agm005674870
_cell_length_a     4.64724
_cell_length_b     4.64724
_cell_length_c     15.69866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       293.61874
_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 0.33333 0.66667 0.38422 1.00000
  Ac2 Ac 0.66667 0.33333 0.88422 1.00000
  Ac3 Ac 0.66667 0.33333 0.61578 1.00000
  Ac4 Ac 0.33333 0.66667 0.11578 1.00000
  Sb1 Sb 0.66667 0.33333 0.25000 1.00000
  Sb2 Sb 0.33333 0.66667 0.75000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
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