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CaAc(AgAu)2

Alexandria ALEX

Alex-ID: agm090636498 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
CaAc(AgAu)2
Alex-ID
agm090636498
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
149.49
ų
Cell a
4.8193
Å
Cell b
4.8193
Å
Cell c
7.4319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc(AgAu)2
Ca
1.00 · 16.7%
Ac
1.00 · 16.7%
Ag
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5473
eV/atom
Corrected total energy
-21.6515
eV
Raw total energy
-21.6515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_581_spg12

Decomposition

Ac3(AgAu2)2 CaAu Ca2Ag7 Ac2AgAu3

Computed at

2025-04-14 23:38:30

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: agm090636498).

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 agm090636498
data_agm090636498
_cell_length_a     4.81930
_cell_length_b     4.81930
_cell_length_c     7.43193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.48601
_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 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33333 0.66667 0.28682 1.00000
  Ag2 Ag 0.66667 0.33333 0.71318 1.00000
  Au1 Au 0.33333 0.66667 0.73309 1.00000
  Au2 Au 0.66667 0.33333 0.26691 1.00000
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