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Ca2InAg4

Alexandria ALEX

Alex-ID: agm042219306 · Space group: R-3m (#166)

Basic Information

Formula
Ca2InAg4
Alex-ID
agm042219306
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.46
ų
Cell a
8.6538
Å
Cell b
8.6538
Å
Cell c
8.6538
Å
α angle
32.30
°
β angle
32.30
°
γ angle
32.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InAg4
Ca
2.00 · 28.6%
In
1.00 · 14.3%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.2695
eV/atom
Corrected total energy
-20.0656
eV
Raw total energy
-20.0656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2677_spg12

Decomposition

CaInAg CaAg2 Ca2Ag7

Computed at

2025-06-07 14:17:06

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: agm042219306).

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 agm042219306
data_agm042219306
_cell_length_a     8.65376
_cell_length_b     8.65376
_cell_length_c     8.65376
_cell_angle_alpha  32.29761
_cell_angle_beta   32.29761
_cell_angle_gamma  32.29761
_cell_volume       164.46411
_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 0.57248 0.57248 0.57248 1.00000
  Ca2 Ca 0.42752 0.42752 0.42752 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.82697 0.82697 0.82697 1.00000
  Ag2 Ag 0.69775 0.69775 0.69775 1.00000
  Ag3 Ag 0.30225 0.30225 0.30225 1.00000
  Ag4 Ag 0.17303 0.17303 0.17303 1.00000
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