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Sr2Ca3Au4

Alexandria ALEX

Alex-ID: agm005683799 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2Ca3Au4
Alex-ID
agm005683799
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
512.69
ų
Cell a
8.0519
Å
Cell b
8.2274
Å
Cell c
8.2124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Au4
Sr
4.00 · 22.2%
Ca
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7684
eV/atom
Corrected total energy
-58.8206
eV
Raw total energy
-58.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
10.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Sr2Ca3Au4

Computed at

2023-06-26 19:30:43.344920

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: agm005683799).

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 agm005683799
data_agm005683799
_cell_length_a     8.05187
_cell_length_b     8.22738
_cell_length_c     8.21239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.54578
_cell_volume       512.68591
_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 0.56744 0.19272 0.32433 1.00000
  Sr2 Sr 0.93256 0.80728 0.82433 1.00000
  Sr3 Sr 0.43256 0.80728 0.67567 1.00000
  Sr4 Sr 0.06744 0.19272 0.17567 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.74756 0.24732 0.83228 1.00000
  Ca4 Ca 0.75244 0.75268 0.33228 1.00000
  Ca5 Ca 0.25244 0.75268 0.16772 1.00000
  Ca6 Ca 0.24756 0.24732 0.66772 1.00000
  Au1 Au 0.86089 0.08283 0.53940 1.00000
  Au2 Au 0.63911 0.91717 0.03940 1.00000
  Au3 Au 0.13911 0.91717 0.46060 1.00000
  Au4 Au 0.36089 0.08283 0.96060 1.00000
  Au5 Au 0.87070 0.49712 0.12856 1.00000
  Au6 Au 0.62930 0.50288 0.62856 1.00000
  Au7 Au 0.12930 0.50288 0.87144 1.00000
  Au8 Au 0.37070 0.49712 0.37144 1.00000
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