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Cr3CdIr2

Alexandria ALEX

Alex-ID: agm034648214 · Space group: P-3m1 (#164)

Basic Information

Formula
Cr3CdIr2
Alex-ID
agm034648214
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
90.49
ų
Cell a
4.3662
Å
Cell b
4.3662
Å
Cell c
5.4813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3CdIr2
Cr
3.00 · 50.0%
Cd
1.00 · 16.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4516
eV/atom
Formation energy
0.2919
eV/atom
Corrected total energy
-45.7646
eV
Raw total energy
-45.7646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0007
Total magnetisation
8.6739
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Cr Cd CrIr

Computed at

2024-10-22 04:56:55.866266

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: agm034648214).

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 agm034648214
data_agm034648214
_cell_length_a     4.36619
_cell_length_b     4.36619
_cell_length_c     5.48134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       90.49445
_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 0.50000 1.00000
  Cr2 Cr 0.66667 0.33333 0.79901 1.00000
  Cr3 Cr 0.33333 0.66667 0.20099 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66667 0.33333 0.32494 1.00000
  Ir2 Ir 0.33333 0.66667 0.67506 1.00000
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