Ce2(Ga3Ir)3

Alexandria ALEX

Alex-ID: agm024644011 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ce2(Ga3Ir)3

Alex-ID

agm024644011

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

483.09

Å³

Cell a

7.6769

Cell b

7.6769

Cell c

10.4616

α angle

68.45

β angle

68.45

γ angle

59.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce2(Ga3Ir)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6668

eV/atom

Corrected total energy

-150.1001

Raw total energy

-150.1001

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0023

DOS at Fermi level

12.9433

Total magnetisation

1.2110

μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

Ce2(Ga3Ir)3

Computed at

2024-09-13 16:24:35.559099

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: agm024644011).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm024644011
data_agm024644011
_cell_length_a     7.67689
_cell_length_b     7.67689
_cell_length_c     10.46162
_cell_angle_alpha  68.45481
_cell_angle_beta   68.45481
_cell_angle_gamma  59.88965
_cell_volume       483.08631
_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
  Ce1 Ce 0.75076 0.58470 0.24985 1.00000
  Ce2 Ce 0.24924 0.41530 0.75015 1.00000
  Ce3 Ce 0.41530 0.24924 0.25015 1.00000
  Ce4 Ce 0.58470 0.75076 0.74985 1.00000
  Ga1 Ga 0.08025 0.71285 0.24863 1.00000
  Ga2 Ga 0.91975 0.28715 0.75137 1.00000
  Ga3 Ga 0.28715 0.91975 0.25137 1.00000
  Ga4 Ga 0.71285 0.08025 0.74863 1.00000
  Ga5 Ga 0.35933 0.52627 0.42058 1.00000
  Ga6 Ga 0.64067 0.47373 0.57942 1.00000
  Ga7 Ga 0.47373 0.64067 0.07942 1.00000
  Ga8 Ga 0.52627 0.35933 0.92058 1.00000
  Ga9 Ga 0.87442 0.12558 0.25000 1.00000
  Ga10 Ga 0.12558 0.87442 0.75000 1.00000
  Ga11 Ga 0.02079 0.18906 0.43560 1.00000
  Ga12 Ga 0.97921 0.81094 0.56440 1.00000
  Ga13 Ga 0.81094 0.97921 0.06440 1.00000
  Ga14 Ga 0.18906 0.02079 0.93560 1.00000
  Ga15 Ga 0.13944 0.30687 0.07936 1.00000
  Ga16 Ga 0.86056 0.69313 0.92064 1.00000
  Ga17 Ga 0.69313 0.86056 0.42064 1.00000
  Ga18 Ga 0.30687 0.13944 0.57936 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.82862 0.34129 0.99974 1.00000
  Ir4 Ir 0.17138 0.65871 0.00026 1.00000
  Ir5 Ir 0.65871 0.17138 0.50026 1.00000
  Ir6 Ir 0.34129 0.82862 0.49974 1.00000

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