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Ce(ThIr)2

Alexandria ALEX

Alex-ID: agm005969955 · Space group: P4/mbm (#127)

Basic Information

Formula
Ce(ThIr)2
Alex-ID
agm005969955
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
245.34
ų
Cell a
3.9792
Å
Cell b
7.8520
Å
Cell c
7.8520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ThIr)2
Ce
2.00 · 20.0%
Th
4.00 · 40.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.7204
eV/atom
Corrected total energy
-84.2052
eV
Raw total energy
-84.2051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.9296
Total magnetisation
1.6682
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ce ThIr

Computed at

2023-08-03 12:56:49.742718

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: agm005969955).

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 agm005969955
data_agm005969955
_cell_length_a     3.97920
_cell_length_b     7.85203
_cell_length_c     7.85203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.33539
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.16589 0.66589 1.00000
  Th2 Th 0.50000 0.66589 0.83411 1.00000
  Th3 Th 0.50000 0.83411 0.33411 1.00000
  Th4 Th 0.50000 0.33411 0.16589 1.00000
  Ir1 Ir 0.00000 0.36477 0.86477 1.00000
  Ir2 Ir 0.00000 0.86477 0.63523 1.00000
  Ir3 Ir 0.00000 0.63523 0.13523 1.00000
  Ir4 Ir 0.00000 0.13523 0.36477 1.00000
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