Navigation

HEAS Data Platform · Materials Science Database

Ca3(SbAu)2

Alexandria ALEX

Alex-ID: agm009053979 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ca3(SbAu)2
Alex-ID
agm009053979
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.36
ų
Cell a
10.2155
Å
Cell b
10.2155
Å
Cell c
10.2155
Å
α angle
155.22
°
β angle
154.18
°
γ angle
36.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(SbAu)2
Ca
3.00 · 42.9%
Sb
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.8345
eV/atom
Corrected total energy
-26.6475
eV
Raw total energy
-26.6475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0872
eV
DOS at Fermi level
2.8641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Ca5Sb3Au Ca3Au5 CaSbAu

Computed at

2024-03-10 04:22:17.712077

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: agm009053979).

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 agm009053979
data_agm009053979
_cell_length_a     10.21552
_cell_length_b     10.21552
_cell_length_c     10.21552
_cell_angle_alpha  155.22453
_cell_angle_beta   154.17534
_cell_angle_gamma  36.09043
_cell_volume       194.36437
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.31817 0.31817 0.00000 1.00000
  Ca3 Ca 0.68183 0.68183 0.00000 1.00000
  Sb1 Sb 0.84943 0.84943 0.00000 1.00000
  Sb2 Sb 0.15057 0.15057 0.00000 1.00000
  Au1 Au 0.43128 0.93128 0.50000 1.00000
  Au2 Au 0.56872 0.06872 0.50000 1.00000
Get direct link