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SrCe3Ir2

Alexandria ALEX

Alex-ID: agm071861908 · Space group: P6/mmm (#191)

Basic Information

Formula
SrCe3Ir2
Alex-ID
agm071861908
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
178.34
ų
Cell a
7.2776
Å
Cell b
7.2776
Å
Cell c
3.8881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe3Ir2
Sr
1.00 · 16.7%
Ce
3.00 · 50.0%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.4439
eV/atom
Corrected total energy
-39.8765
eV
Raw total energy
-39.8765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1253
Total magnetisation
1.7800
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

Ce5Ir3 CeIr Sr

Computed at

2024-09-13 13:38:29.695779

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: agm071861908).

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 agm071861908
data_agm071861908
_cell_length_a     7.27756
_cell_length_b     7.27756
_cell_length_c     3.88813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       178.33739
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.00000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
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