Ca3(InAg2)4

Alexandria ALEX

Alex-ID: agm005704005 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ca3(InAg2)4

Alex-ID

agm005704005

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

665.93

Å³

Cell a

9.8020

Cell b

9.8020

Cell c

9.8020

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3(InAg2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0159

eV/atom

Formation energy

-0.2345

eV/atom

Corrected total energy

-86.8238

Raw total energy

-86.8238

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.1956

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

CaInAg4 CaIn2Ag Ca2Ag7

Computed at

2023-06-29 17:52:19.105018

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: agm005704005).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704005
data_agm005704005
_cell_length_a     9.80199
_cell_length_b     9.80199
_cell_length_c     9.80199
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       665.92930
_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 0.72849 0.72849 0.27151 1.00000
  Ca2 Ca 0.27151 0.27151 0.72849 1.00000
  Ca3 Ca 0.72849 0.27151 0.27151 1.00000
  Ca4 Ca 0.27151 0.72849 0.72849 1.00000
  Ca5 Ca 0.72849 0.27151 0.72849 1.00000
  Ca6 Ca 0.27151 0.72849 0.27151 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.00000 0.50000 0.50000 1.00000
  In6 In 0.50000 0.00000 0.50000 1.00000
  In7 In 0.00000 0.50000 0.00000 1.00000
  In8 In 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.63192 0.12269 0.12269 1.00000
  Ag2 Ag 0.36808 0.87731 0.87731 1.00000
  Ag3 Ag 0.12269 0.12269 0.63192 1.00000
  Ag4 Ag 0.12269 0.12269 0.12269 1.00000
  Ag5 Ag 0.87731 0.87731 0.36808 1.00000
  Ag6 Ag 0.87731 0.87731 0.87731 1.00000
  Ag7 Ag 0.12269 0.63192 0.12269 1.00000
  Ag8 Ag 0.87731 0.36808 0.87731 1.00000
  Ag9 Ag 0.99843 0.33386 0.33386 1.00000
  Ag10 Ag 0.00157 0.66614 0.66614 1.00000
  Ag11 Ag 0.33386 0.33386 0.99843 1.00000
  Ag12 Ag 0.33386 0.33386 0.33386 1.00000
  Ag13 Ag 0.66614 0.66614 0.00157 1.00000
  Ag14 Ag 0.66614 0.66614 0.66614 1.00000
  Ag15 Ag 0.33386 0.99843 0.33386 1.00000
  Ag16 Ag 0.66614 0.00157 0.66614 1.00000

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