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Sr3Cd7Au4

Alexandria ALEX

Alex-ID: agm005697696 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Cd7Au4
Alex-ID
agm005697696
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.87
ų
Cell a
4.6656
Å
Cell b
8.9149
Å
Cell c
9.4770
Å
α angle
70.37
°
β angle
75.75
°
γ angle
74.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd7Au4
Sr
3.00 · 21.4%
Cd
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.4615
eV/atom
Corrected total energy
-31.1044
eV
Raw total energy
-31.1044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
6.5954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

Sr3(CdAu)4 SrCd2Au Sr(Cd2Au)2

Computed at

2023-06-29 17:46:57.486267

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: agm005697696).

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 agm005697696
data_agm005697696
_cell_length_a     4.66564
_cell_length_b     8.91487
_cell_length_c     9.47702
_cell_angle_alpha  70.37154
_cell_angle_beta   75.74986
_cell_angle_gamma  74.83038
_cell_volume       352.86942
_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
  Sr1 Sr 0.30317 0.18800 0.20565 1.00000
  Sr2 Sr 0.69683 0.81200 0.79435 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.32447 0.83393 0.51712 1.00000
  Cd2 Cd 0.49250 0.20954 0.80547 1.00000
  Cd3 Cd 0.84422 0.38368 0.92787 1.00000
  Cd4 Cd 0.67553 0.16607 0.48288 1.00000
  Cd5 Cd 0.15578 0.61632 0.07213 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.50750 0.79046 0.19453 1.00000
  Au1 Au 0.65930 0.44970 0.23171 1.00000
  Au2 Au 0.34070 0.55030 0.76829 1.00000
  Au3 Au 0.88162 0.90728 0.32949 1.00000
  Au4 Au 0.11838 0.09272 0.67051 1.00000
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