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Ca(AcAu2)2

Alexandria ALEX

Alex-ID: agm006014348 · Space group: R-3m (#166)

Basic Information

Formula
Ca(AcAu2)2
Alex-ID
agm006014348
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.98
ų
Cell a
5.2755
Å
Cell b
5.2755
Å
Cell c
9.2292
Å
α angle
73.39
°
β angle
73.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AcAu2)2
Ca
1.00 · 14.3%
Au
4.00 · 57.1%
Ac
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.6935
eV/atom
Corrected total energy
-28.1827
eV
Raw total energy
-28.1827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.9169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

CaAcAu2 AcAu2

Computed at

2023-09-03 16:11:26

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: agm006014348).

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 agm006014348
data_agm006014348
_cell_length_a     5.27548
_cell_length_b     5.27548
_cell_length_c     9.22924
_cell_angle_alpha  73.39318
_cell_angle_beta   73.39318
_cell_angle_gamma  60.00000
_cell_volume       209.98188
_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 0.00000 0.00000 1.00000
  Au1 Au 0.88173 0.88173 0.35481 1.00000
  Au2 Au 0.11827 0.11827 0.64519 1.00000
  Au3 Au 0.63545 0.63545 0.09366 1.00000
  Au4 Au 0.36455 0.36455 0.90634 1.00000
  Ac1 Ac 0.75848 0.75848 0.72456 1.00000
  Ac2 Ac 0.24152 0.24152 0.27544 1.00000
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