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Ca4AgAu

Alexandria ALEX

Alex-ID: agm005806505 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca4AgAu
Alex-ID
agm005806505
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
375.82
ų
Cell a
6.8358
Å
Cell b
6.9441
Å
Cell c
8.3060
Å
α angle
90.00
°
β angle
107.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AgAu
Ca
8.00 · 66.7%
Ag
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.3922
eV/atom
Corrected total energy
-32.9804
eV
Raw total energy
-32.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
8.1887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1210_spg11

Decomposition

Ca5Ag3 Ca7Au3

Computed at

2023-07-27 08:50:57.934737

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: agm005806505).

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 agm005806505
data_agm005806505
_cell_length_a     6.83577
_cell_length_b     6.94414
_cell_length_c     8.30597
_cell_angle_alpha  90.00000
_cell_angle_beta   107.59642
_cell_angle_gamma  90.00000
_cell_volume       375.82448
_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 0.56576 0.25000 0.39031 1.00000
  Ca2 Ca 0.43424 0.75000 0.60969 1.00000
  Ca3 Ca 0.58124 0.25000 0.89584 1.00000
  Ca4 Ca 0.41876 0.75000 0.10416 1.00000
  Ca5 Ca 0.00163 0.00076 0.26393 1.00000
  Ca6 Ca 0.99837 0.50076 0.73607 1.00000
  Ca7 Ca 0.00163 0.49924 0.26393 1.00000
  Ca8 Ca 0.99837 0.99924 0.73607 1.00000
  Ag1 Ag 0.21913 0.25000 0.05139 1.00000
  Ag2 Ag 0.78087 0.75000 0.94861 1.00000
  Au1 Au 0.24228 0.25000 0.56392 1.00000
  Au2 Au 0.75772 0.75000 0.43608 1.00000
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