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AcSnSb2

Alexandria ALEX

Alex-ID: agm005684734 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
AcSnSb2
Alex-ID
agm005684734
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
252.02
ų
Cell a
6.8928
Å
Cell b
6.8919
Å
Cell c
6.8919
Å
α angle
70.46
°
β angle
70.56
°
γ angle
109.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSnSb2
Ac
2.00 · 25.0%
Sn
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.5891
eV/atom
Corrected total energy
-37.4253
eV
Raw total energy
-37.4253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
3.7981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_748_spg140

Decomposition

Sn4Sb3 Sb AcSb

Computed at

2023-07-13 13:46:26.885874

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: agm005684734).

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 agm005684734
data_agm005684734
_cell_length_a     6.89278
_cell_length_b     6.89192
_cell_length_c     6.89192
_cell_angle_alpha  70.45630
_cell_angle_beta   70.56294
_cell_angle_gamma  109.43708
_cell_volume       252.01706
_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 0.25000 0.75000 1.00000
  Ac2 Ac 1.00000 0.75000 0.25000 1.00000
  Sn1 Sn 0.50000 0.24999 0.25001 1.00000
  Sn2 Sn 0.50000 0.75001 0.74999 1.00000
  Sb1 Sb 0.50000 0.29454 0.79454 1.00000
  Sb2 Sb 0.08908 0.79454 0.70546 1.00000
  Sb3 Sb 0.91092 0.20546 0.29454 1.00000
  Sb4 Sb 0.50000 0.70546 0.20546 1.00000
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