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CaU2(SiIr)2

Alexandria ALEX

Alex-ID: agm024347814 · Space group: R-3m (#166)

Basic Information

Formula
CaU2(SiIr)2
Alex-ID
agm024347814
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.10
ų
Cell a
8.8280
Å
Cell b
8.8280
Å
Cell c
8.8280
Å
α angle
28.46
°
β angle
28.46
°
γ angle
28.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU2(SiIr)2
Ca
1.00 · 14.3%
U
2.00 · 28.6%
Si
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1710
eV/atom
Formation energy
-0.5004
eV/atom
Corrected total energy
-56.6489
eV
Raw total energy
-56.6489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
6.4389
Total magnetisation
2.9384
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Ca3(SiIr)4 U4Si U2SiIr3 Ca(SiIr)2

Computed at

2024-09-25 04:00:03.608683

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: agm024347814).

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 agm024347814
data_agm024347814
_cell_length_a     8.82803
_cell_length_b     8.82803
_cell_length_c     8.82803
_cell_angle_alpha  28.46111
_cell_angle_beta   28.46111
_cell_angle_gamma  28.46111
_cell_volume       138.09882
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.14417 0.14417 0.14417 1.00000
  U2 U 0.85583 0.85583 0.85583 1.00000
  Si1 Si 0.74011 0.74011 0.74011 1.00000
  Si2 Si 0.25989 0.25989 0.25989 1.00000
  Ir1 Ir 0.57212 0.57212 0.57212 1.00000
  Ir2 Ir 0.42788 0.42788 0.42788 1.00000
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