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Sc3Al4Zn7

Alexandria ALEX

Alex-ID: agm009440190 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Al4Zn7
Alex-ID
agm009440190
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.42
ų
Cell a
7.8586
Å
Cell b
7.8586
Å
Cell c
9.4784
Å
α angle
53.64
°
β angle
53.64
°
γ angle
30.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Al4Zn7
Sc
3.00 · 21.4%
Al
4.00 · 28.6%
Zn
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.3180
eV/atom
Corrected total energy
-47.3761
eV
Raw total energy
-47.3761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

ScAl2Zn ScZn6 ScZn3

Computed at

2024-04-21 06:39:00.081393

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: agm009440190).

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 agm009440190
data_agm009440190
_cell_length_a     7.85860
_cell_length_b     7.85860
_cell_length_c     9.47843
_cell_angle_alpha  53.63616
_cell_angle_beta   53.63616
_cell_angle_gamma  30.81055
_cell_volume       236.41821
_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
  Sc1 Sc 0.29134 0.29134 0.21572 1.00000
  Sc2 Sc 0.70866 0.70866 0.78428 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.64943 0.64943 0.48961 1.00000
  Al2 Al 0.35057 0.35057 0.51039 1.00000
  Al3 Al 0.84803 0.84803 0.93146 1.00000
  Al4 Al 0.15197 0.15197 0.06854 1.00000
  Zn1 Zn 0.35609 0.35609 0.76691 1.00000
  Zn2 Zn 0.50438 0.50438 0.16688 1.00000
  Zn3 Zn 0.86186 0.86186 0.35116 1.00000
  Zn4 Zn 0.64391 0.64391 0.23309 1.00000
  Zn5 Zn 0.13814 0.13814 0.64884 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.49562 0.49562 0.83312 1.00000
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