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Ca2UIr3

Alexandria ALEX

Alex-ID: agm034116461 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ca2UIr3
Alex-ID
agm034116461
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
242.01
ų
Cell a
5.8100
Å
Cell b
5.8100
Å
Cell c
8.2783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2UIr3
Ca
4.00 · 33.3%
U
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.5301
eV/atom
Corrected total energy
-90.1120
eV
Raw total energy
-90.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4804
Total magnetisation
1.8916
μB

Additional Information

Prototype ID

AB2C3_2398_spg36

Decomposition

Ca2UIr3

Computed at

2024-12-02 22:59:56

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: agm034116461).

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 agm034116461
data_agm034116461
_cell_length_a     5.81001
_cell_length_b     5.81001
_cell_length_c     8.27833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.00686
_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 0.66667 0.33333 0.43151 1.00000
  Ca2 Ca 0.33333 0.66667 0.56849 1.00000
  Ca3 Ca 0.33333 0.66667 0.93151 1.00000
  Ca4 Ca 0.66667 0.33333 0.06849 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.17242 0.34484 0.25000 1.00000
  Ir2 Ir 0.34484 0.17242 0.75000 1.00000
  Ir3 Ir 0.82758 0.65516 0.75000 1.00000
  Ir4 Ir 0.17242 0.82758 0.25000 1.00000
  Ir5 Ir 0.82758 0.17242 0.75000 1.00000
  Ir6 Ir 0.65516 0.82758 0.25000 1.00000
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