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CaCr2I

Alexandria ALEX

Alex-ID: agm002811343 · Space group: I-42d (#122)

Basic Information

Formula
CaCr2I
Alex-ID
agm002811343
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
233.24
ų
Cell a
8.6786
Å
Cell b
8.6786
Å
Cell c
6.8738
Å
α angle
50.85
°
β angle
50.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2I
I
2.00 · 25.0%
Cr
4.00 · 50.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3071
eV/atom
Formation energy
0.6979
eV/atom
Corrected total energy
-40.0149
eV
Raw total energy
-40.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
7.9444
Total magnetisation
20.0655
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ca Cr CaI2

Computed at

2017-01-15 14:11:01

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: agm002811343).

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 agm002811343
data_agm002811343
_cell_length_a     8.67864
_cell_length_b     8.67864
_cell_length_c     6.87377
_cell_angle_alpha  50.85488
_cell_angle_beta   50.85488
_cell_angle_gamma  90.00000
_cell_volume       233.23668
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.65800 0.12500 0.25000 1.00000
  Cr2 Cr 0.09200 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.34200 0.75000 1.00000
  Cr4 Cr 0.87500 0.90800 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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