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SrCa3Au

Alexandria ALEX

Alex-ID: agm005771490 · Space group: Cm (#8)

Basic Information

Formula
SrCa3Au
Alex-ID
agm005771490
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
369.02
ų
Cell a
4.1968
Å
Cell b
7.1009
Å
Cell c
13.2005
Å
α angle
81.64
°
β angle
80.85
°
γ angle
72.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa3Au
Sr
2.00 · 20.0%
Ca
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.3575
eV/atom
Corrected total energy
-25.5211
eV
Raw total energy
-25.5211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
9.7895
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_389_spg8

Decomposition

Ca3Au Sr

Computed at

2023-07-03 01:46:27.678343

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: agm005771490).

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 agm005771490
data_agm005771490
_cell_length_a     4.19684
_cell_length_b     7.10093
_cell_length_c     13.20045
_cell_angle_alpha  81.63825
_cell_angle_beta   80.85312
_cell_angle_gamma  72.81165
_cell_volume       369.01799
_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 0.10692 0.49363 0.29252 1.00000
  Sr2 Sr 0.22942 0.54129 0.99988 1.00000
  Ca1 Ca 0.44680 0.96141 0.14500 1.00000
  Ca2 Ca 0.76256 0.71863 0.75624 1.00000
  Ca3 Ca 0.10027 0.17739 0.62208 1.00000
  Ca4 Ca 0.98455 0.13147 0.89943 1.00000
  Ca5 Ca 0.78899 0.03641 0.38560 1.00000
  Ca6 Ca 0.42258 0.62094 0.53390 1.00000
  Au1 Au 0.78661 0.27832 0.14846 1.00000
  Au2 Au 0.43208 0.37737 0.75847 1.00000
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