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Ca4AgAu2

Alexandria ALEX

Alex-ID: agm005980907 · Space group: Cm (#8)

Basic Information

Formula
Ca4AgAu2
Alex-ID
agm005980907
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
409.61
ų
Cell a
7.5184
Å
Cell b
7.5184
Å
Cell c
7.9570
Å
α angle
105.53
°
β angle
105.53
°
γ angle
75.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4AgAu2
Ca
8.00 · 57.1%
Au
4.00 · 28.6%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.5625
eV/atom
Corrected total energy
-42.7030
eV
Raw total energy
-42.7030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
7.8083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1167_spg8

Decomposition

Ca3Au2 CaAg

Computed at

2023-09-03 11:39:38

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: agm005980907).

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 agm005980907
data_agm005980907
_cell_length_a     7.51837
_cell_length_b     7.51844
_cell_length_c     7.95703
_cell_angle_alpha  105.53190
_cell_angle_beta   105.53168
_cell_angle_gamma  75.42032
_cell_volume       409.60512
_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 0.12164 0.12152 0.83292 1.00000
  Ca2 Ca 0.61557 0.61555 0.33775 1.00000
  Ca3 Ca 0.12201 0.12201 0.34003 1.00000
  Ca4 Ca 0.63360 0.14538 0.97438 1.00000
  Ca5 Ca 0.14528 0.63351 0.97442 1.00000
  Ca6 Ca 0.61563 0.61576 0.82991 1.00000
  Ca7 Ca 0.15353 0.64202 0.47486 1.00000
  Ca8 Ca 0.64204 0.15356 0.47490 1.00000
  Au1 Au 0.34380 0.34384 0.70097 1.00000
  Au2 Au 0.33289 0.33281 0.19251 1.00000
  Au3 Au 0.92288 0.42711 0.61256 1.00000
  Au4 Au 0.42714 0.92289 0.61250 1.00000
  Ag1 Ag 0.83350 0.83358 0.19231 1.00000
  Ag2 Ag 0.84049 0.84046 0.69997 1.00000
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