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Ac2YSb3

Alexandria ALEX

Alex-ID: agm005756175 · Space group: C2/m (#12)

Basic Information

Formula
Ac2YSb3
Alex-ID
agm005756175
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.00
ų
Cell a
8.0904
Å
Cell b
8.0904
Å
Cell c
8.0877
Å
α angle
99.63
°
β angle
99.63
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2YSb3
Ac
4.00 · 33.3%
Y
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-1.1713
eV/atom
Corrected total energy
-68.1493
eV
Raw total energy
-68.1493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4099
eV
DOS at Fermi level
1.5728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

YSb AcSb

Computed at

2023-08-25 09:57:23.953459

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: agm005756175).

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 agm005756175
data_agm005756175
_cell_length_a     8.09039
_cell_length_b     8.09041
_cell_length_c     8.08770
_cell_angle_alpha  99.62870
_cell_angle_beta   99.62849
_cell_angle_gamma  120.00801
_cell_volume       432.00028
_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 0.83335 0.16665 0.50000 1.00000
  Ac2 Ac 0.33333 0.66667 0.00000 1.00000
  Ac3 Ac 0.17018 0.82982 0.50000 1.00000
  Ac4 Ac 0.49650 0.50350 0.50000 1.00000
  Y1 Y 0.00137 0.99863 1.00000 1.00000
  Y2 Y 0.66529 0.33471 1.00000 1.00000
  Sb1 Sb 0.60207 0.93540 0.76790 1.00000
  Sb2 Sb 0.06460 0.39793 0.23210 1.00000
  Sb3 Sb 0.90889 0.58770 0.76384 1.00000
  Sb4 Sb 0.25437 0.24221 0.76385 1.00000
  Sb5 Sb 0.41230 0.09112 0.23616 1.00000
  Sb6 Sb 0.75779 0.74563 0.23615 1.00000
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