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Sc(Zn5Ag)2

Alexandria ALEX

Alex-ID: agm005740134 · Space group: Fmmm (#69)

Basic Information

Formula
Sc(Zn5Ag)2
Alex-ID
agm005740134
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
211.20
ų
Cell a
5.3997
Å
Cell b
6.7057
Å
Cell c
6.9204
Å
α angle
80.96
°
β angle
67.04
°
γ angle
66.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(Zn5Ag)2
Sc
1.00 · 7.7%
Zn
10.00 · 76.9%
Ag
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.0854
eV/atom
Corrected total energy
-25.9267
eV
Raw total energy
-25.9267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Zn2Ag ScZn6

Computed at

2023-07-01 13:11:43.358123

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: agm005740134).

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 agm005740134
data_agm005740134
_cell_length_a     5.39972
_cell_length_b     6.70570
_cell_length_c     6.92038
_cell_angle_alpha  80.96281
_cell_angle_beta   67.03731
_cell_angle_gamma  66.25781
_cell_volume       211.19616
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.99234 0.35910 0.65621 1.00000
  Zn2 Zn 0.00766 0.64090 0.34379 1.00000
  Zn3 Zn 0.64856 0.35910 0.34379 1.00000
  Zn4 Zn 0.35144 0.64090 0.65621 1.00000
  Zn5 Zn 0.50000 0.50000 0.00000 1.00000
  Zn6 Zn 0.00000 0.50000 0.00000 1.00000
  Zn7 Zn 0.50453 0.78564 0.20531 1.00000
  Zn8 Zn 0.49547 0.21436 0.79469 1.00000
  Zn9 Zn 0.70984 0.78564 0.79469 1.00000
  Zn10 Zn 0.29016 0.21436 0.20531 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
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