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AcScSn

Alexandria ALEX

Alex-ID: agm005649753 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
AcScSn
Alex-ID
agm005649753
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.82
ų
Cell a
4.6806
Å
Cell b
4.6806
Å
Cell c
9.2747
Å
α angle
104.61
°
β angle
104.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcScSn
Ac
2.00 · 33.3%
Sc
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6070
eV/atom
Corrected total energy
-32.5274
eV
Raw total energy
-32.5274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.1669
Total magnetisation
1.2337
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

AcScSn

Computed at

2023-06-18 09:58:09.847750

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: agm005649753).

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 agm005649753
data_agm005649753
_cell_length_a     4.68064
_cell_length_b     4.68064
_cell_length_c     9.27472
_cell_angle_alpha  104.61485
_cell_angle_beta   104.61485
_cell_angle_gamma  90.00301
_cell_volume       189.81703
_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 0.32657 0.32657 0.65314 1.00000
  Ac2 Ac 0.67343 0.67343 0.34686 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.88294 0.88294 0.76587 1.00000
  Sn2 Sn 0.11706 0.11706 0.23413 1.00000
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