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Cr(InAg)2

Alexandria ALEX

Alex-ID: agm005409087 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr(InAg)2
Alex-ID
agm005409087
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.95
ų
Cell a
7.8022
Å
Cell b
7.8022
Å
Cell c
7.8022
Å
α angle
151.50
°
β angle
151.50
°
γ angle
40.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(InAg)2
Cr
1.00 · 20.0%
In
2.00 · 40.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3652
eV/atom
Formation energy
0.3505
eV/atom
Corrected total energy
-19.1127
eV
Raw total energy
-19.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
1.6756
Total magnetisation
4.0321
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

In2Ag5 Cr In

Computed at

2023-03-17 12:57:49.938947

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: agm005409087).

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 agm005409087
data_agm005409087
_cell_length_a     7.80219
_cell_length_b     7.80219
_cell_length_c     7.80219
_cell_angle_alpha  151.49504
_cell_angle_beta   151.49504
_cell_angle_gamma  40.75117
_cell_volume       107.94645
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.59952 0.59952 0.00000 1.00000
  In2 In 0.40048 0.40048 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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