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ScZn2Cd2Au5

Alexandria ALEX

Alex-ID: agm005136398 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
ScZn2Cd2Au5
Alex-ID
agm005136398
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
378.32
ų
Cell a
4.1332
Å
Cell b
9.5672
Å
Cell c
9.5672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn2Cd2Au5
Sc
2.00 · 10.0%
Zn
4.00 · 20.0%
Cd
4.00 · 20.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.2750
eV/atom
Corrected total energy
-59.7435
eV
Raw total energy
-59.7435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
9.2418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Zn(CdAu)2 ZnAu ScAu2

Computed at

2022-07-15 04:29:11.872027

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: agm005136398).

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 agm005136398
data_agm005136398
_cell_length_a     4.13321
_cell_length_b     9.56720
_cell_length_c     9.56720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.31859
_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
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.12086 0.62086 1.00000
  Zn2 Zn 0.00000 0.87914 0.37914 1.00000
  Zn3 Zn 0.00000 0.62086 0.87914 1.00000
  Zn4 Zn 0.00000 0.37914 0.12086 1.00000
  Cd1 Cd 0.00000 0.67613 0.17613 1.00000
  Cd2 Cd 0.00000 0.32387 0.82387 1.00000
  Cd3 Cd 0.00000 0.17613 0.32387 1.00000
  Cd4 Cd 0.00000 0.82387 0.67613 1.00000
  Au1 Au 0.50000 0.19872 0.07770 1.00000
  Au2 Au 0.50000 0.80128 0.92230 1.00000
  Au3 Au 0.50000 0.07770 0.80128 1.00000
  Au4 Au 0.50000 0.69872 0.42230 1.00000
  Au5 Au 0.50000 0.92230 0.19872 1.00000
  Au6 Au 0.50000 0.30128 0.57770 1.00000
  Au7 Au 0.50000 0.57770 0.69872 1.00000
  Au8 Au 0.50000 0.42230 0.30128 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
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