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Ca(InAg)3

Alexandria ALEX

Alex-ID: agm003549079 · Space group: R-3 (#148)

Basic Information

Formula
Ca(InAg)3
Alex-ID
agm003549079
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
345.17
ų
Cell a
8.4547
Å
Cell b
8.4547
Å
Cell c
7.4106
Å
α angle
55.22
°
β angle
55.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(InAg)3
Ca
2.00 · 14.3%
In
6.00 · 42.9%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.1393
eV/atom
Corrected total energy
-39.6794
eV
Raw total energy
-39.6794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

InAg7 CaIn2Ag Ca(InAg)6

Computed at

2022-04-25 20:55:12.301475

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: agm003549079).

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 agm003549079
data_agm003549079
_cell_length_a     8.45466
_cell_length_b     8.45466
_cell_length_c     7.41063
_cell_angle_alpha  55.21902
_cell_angle_beta   55.21902
_cell_angle_gamma  60.00000
_cell_volume       345.17205
_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 0.32950 0.32950 0.01149 1.00000
  Ca2 Ca 0.67050 0.67050 0.98851 1.00000
  In1 In 0.45654 0.78475 0.63295 1.00000
  In2 In 0.78475 0.12575 0.63295 1.00000
  In3 In 0.12575 0.45654 0.63295 1.00000
  In4 In 0.87425 0.54346 0.36705 1.00000
  In5 In 0.21525 0.87425 0.36705 1.00000
  In6 In 0.54346 0.21525 0.36705 1.00000
  Ag1 Ag 0.24493 0.66278 0.14106 1.00000
  Ag2 Ag 0.95123 0.24493 0.14106 1.00000
  Ag3 Ag 0.66278 0.95123 0.14106 1.00000
  Ag4 Ag 0.33722 0.04877 0.85894 1.00000
  Ag5 Ag 0.04877 0.75507 0.85894 1.00000
  Ag6 Ag 0.75507 0.33722 0.85894 1.00000
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