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Cr(In2Au)4

Alexandria ALEX

Alex-ID: agm098155342 · Space group: P1 (#1)

Basic Information

Formula
Cr(In2Au)4
Alex-ID
agm098155342
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.69
ų
Cell a
4.7970
Å
Cell b
7.5533
Å
Cell c
8.9628
Å
α angle
110.44
°
β angle
93.70
°
γ angle
94.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(In2Au)4
Cr
1.00 · 7.7%
In
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-45.1282
eV
Raw total energy
-45.1282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
5.3072
Total magnetisation
3.9974
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

In2Au Cr

Computed at

2025-06-13 09:53:12

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: agm098155342).

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 agm098155342
data_agm098155342
_cell_length_a     4.79695
_cell_length_b     7.55334
_cell_length_c     8.96278
_cell_angle_alpha  110.44488
_cell_angle_beta   93.70142
_cell_angle_gamma  94.80682
_cell_volume       301.68690
_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 0.29109 0.08660 0.08028 1.00000
  In1 In 0.46438 0.22777 0.41785 1.00000
  In2 In 0.26838 0.08252 0.75777 1.00000
  In3 In 0.19446 0.71413 0.32579 1.00000
  In4 In 0.23358 0.69437 0.83696 1.00000
  In5 In 0.82519 0.33147 0.15722 1.00000
  In6 In 0.78326 0.37214 0.78778 1.00000
  In7 In 0.69654 0.83223 0.16106 1.00000
  In8 In 0.66008 0.73999 0.56601 1.00000
  Au1 Au 0.77039 0.95080 0.89853 1.00000
  Au2 Au 0.94292 0.05431 0.48351 1.00000
  Au3 Au 0.34059 0.44978 0.02163 1.00000
  Au4 Au 0.02915 0.46390 0.50561 1.00000
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