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Sc7(CdAu)2

Alexandria ALEX

Alex-ID: agm003322945 · Space group: Cmmm (#65)

Basic Information

Formula
Sc7(CdAu)2
Alex-ID
agm003322945
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
272.62
ų
Cell a
6.4438
Å
Cell b
6.9141
Å
Cell c
6.4438
Å
α angle
90.00
°
β angle
108.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7(CdAu)2
Sc
7.00 · 63.6%
Cd
2.00 · 18.2%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2982
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-54.5173
eV
Raw total energy
-54.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Sc3Cd2 Sc2Au

Computed at

2022-01-26 13:43:42.843516

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: agm003322945).

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 agm003322945
data_agm003322945
_cell_length_a     6.44377
_cell_length_b     6.91413
_cell_length_c     6.44377
_cell_angle_alpha  90.00448
_cell_angle_beta   108.26652
_cell_angle_gamma  89.99552
_cell_volume       272.62280
_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 0.99993 0.27092 0.49983 1.00000
  Sc2 Sc 0.49983 0.72908 0.99993 1.00000
  Sc3 Sc 0.00007 0.72908 0.50017 1.00000
  Sc4 Sc 0.50017 0.27092 0.00007 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sc6 Sc 0.50004 0.74525 0.49996 1.00000
  Sc7 Sc 0.49996 0.25475 0.50004 1.00000
  Cd1 Cd 0.81987 0.50000 0.81987 1.00000
  Cd2 Cd 0.18013 0.50000 0.18013 1.00000
  Au1 Au 0.70870 0.99991 0.29130 1.00000
  Au2 Au 0.29130 0.00009 0.70870 1.00000
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