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Ca2InAg6

Alexandria ALEX

Alex-ID: agm005665755 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2InAg6
Alex-ID
agm005665755
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
201.48
ų
Cell a
6.1425
Å
Cell b
6.1510
Å
Cell c
6.1510
Å
α angle
60.11
°
β angle
90.10
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InAg6
Ca
2.00 · 22.2%
In
1.00 · 11.1%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.2141
eV/atom
Corrected total energy
-25.8077
eV
Raw total energy
-25.8077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

CaInAg4 CaIn2Ag Ca2Ag7

Computed at

2023-07-06 12:27:14.975840

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: agm005665755).

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 agm005665755
data_agm005665755
_cell_length_a     6.14252
_cell_length_b     6.15104
_cell_length_c     6.15104
_cell_angle_alpha  60.10578
_cell_angle_beta   90.10130
_cell_angle_gamma  90.10131
_cell_volume       201.48183
_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 0.84593 0.66680 0.66680 1.00000
  Ca2 Ca 0.15407 0.33320 0.33320 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33130 0.36181 0.81901 1.00000
  Ag2 Ag 0.33098 0.81972 0.81972 1.00000
  Ag3 Ag 0.33130 0.81901 0.36181 1.00000
  Ag4 Ag 0.66870 0.63819 0.18099 1.00000
  Ag5 Ag 0.66902 0.18028 0.18028 1.00000
  Ag6 Ag 0.66870 0.18099 0.63819 1.00000
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