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CaCe5Ir6

Alexandria ALEX

Alex-ID: agm003677523 · Space group: C2/m (#12)

Basic Information

Formula
CaCe5Ir6
Alex-ID
agm003677523
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.13
ų
Cell a
6.9659
Å
Cell b
6.9988
Å
Cell c
7.0127
Å
α angle
60.07
°
β angle
80.37
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe5Ir6
Ca
1.00 · 8.3%
Ce
5.00 · 41.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.5813
eV/atom
Corrected total energy
-91.8127
eV
Raw total energy
-91.8127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
9.6981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ca3Ir CeIr2 CeIr

Computed at

2022-04-09 19:41:06.300280

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: agm003677523).

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 agm003677523
data_agm003677523
_cell_length_a     6.96585
_cell_length_b     6.99877
_cell_length_c     7.01265
_cell_angle_alpha  60.06547
_cell_angle_beta   80.37041
_cell_angle_gamma  70.41411
_cell_volume       279.13267
_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
  Ce1 Ce 0.50000 0.16792 0.66415 1.00000
  Ce2 Ce 0.00000 0.33408 0.33185 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.66592 0.66815 1.00000
  Ce5 Ce 0.50000 0.83208 0.33585 1.00000
  Ir1 Ir 0.74834 0.08397 0.34560 1.00000
  Ir2 Ir 0.25166 0.57043 0.34560 1.00000
  Ir3 Ir 0.26043 0.25798 0.00000 1.00000
  Ir4 Ir 0.73957 0.74202 0.00000 1.00000
  Ir5 Ir 0.74834 0.42957 0.65440 1.00000
  Ir6 Ir 0.25166 0.91603 0.65440 1.00000
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