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Ac3(AlSb)4

Alexandria ALEX

Alex-ID: agm009348944 · Space group: Immm (#71)

Basic Information

Formula
Ac3(AlSb)4
Alex-ID
agm009348944
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
316.15
ų
Cell a
9.3799
Å
Cell b
9.3799
Å
Cell c
9.3799
Å
α angle
153.37
°
β angle
120.39
°
γ angle
66.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(AlSb)4
Ac
3.00 · 27.3%
Al
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2330
eV/atom
Formation energy
-0.4614
eV/atom
Corrected total energy
-48.8726
eV
Raw total energy
-48.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_30_spg2

Decomposition

AlSb Al AcSb

Computed at

2024-05-28 07:17:45.790700

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: agm009348944).

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 agm009348944
data_agm009348944
_cell_length_a     9.37995
_cell_length_b     9.37995
_cell_length_c     9.37995
_cell_angle_alpha  153.37021
_cell_angle_beta   120.38810
_cell_angle_gamma  66.43583
_cell_volume       316.14540
_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 0.37727 0.37727 0.00000 1.00000
  Ac2 Ac 0.62273 0.62273 0.00000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.41496 0.19182 0.22314 1.00000
  Al2 Al 0.03132 0.80818 0.22314 1.00000
  Al3 Al 0.58504 0.80818 0.77686 1.00000
  Al4 Al 0.96868 0.19182 0.77686 1.00000
  Sb1 Sb 0.79017 0.29017 0.50000 1.00000
  Sb2 Sb 0.20983 0.70983 0.50000 1.00000
  Sb3 Sb 0.71940 0.00000 0.71940 1.00000
  Sb4 Sb 0.28060 0.00000 0.28060 1.00000
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