Navigation

HEAS Data Platform · Materials Science Database

Sr3Ca7Au4

Alexandria ALEX

Alex-ID: agm005702392 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ca7Au4
Alex-ID
agm005702392
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.62
ų
Cell a
4.6434
Å
Cell b
9.9855
Å
Cell c
11.0677
Å
α angle
70.90
°
β angle
77.89
°
γ angle
76.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca7Au4
Sr
3.00 · 21.4%
Ca
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.4850
eV/atom
Corrected total energy
-38.9824
eV
Raw total energy
-38.9824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
10.1849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Sr5Au2 Ca7Au3 Sr

Computed at

2023-06-29 16:26:21.416697

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: agm005702392).

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 agm005702392
data_agm005702392
_cell_length_a     4.64339
_cell_length_b     9.98554
_cell_length_c     11.06773
_cell_angle_alpha  70.90097
_cell_angle_beta   77.89102
_cell_angle_gamma  76.55535
_cell_volume       466.62083
_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 0.31085 0.17683 0.20148 1.00000
  Sr2 Sr 0.68915 0.82317 0.79852 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.31579 0.84284 0.52558 1.00000
  Ca2 Ca 0.49323 0.24454 0.76900 1.00000
  Ca3 Ca 0.82893 0.41545 0.92668 1.00000
  Ca4 Ca 0.68421 0.15716 0.47442 1.00000
  Ca5 Ca 0.17107 0.58455 0.07332 1.00000
  Ca6 Ca 0.00000 0.00000 0.00000 1.00000
  Ca7 Ca 0.50677 0.75546 0.23100 1.00000
  Au1 Au 0.67022 0.42787 0.23169 1.00000
  Au2 Au 0.32978 0.57213 0.76831 1.00000
  Au3 Au 0.88171 0.91496 0.32163 1.00000
  Au4 Au 0.11829 0.08504 0.67837 1.00000
Get direct link