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Ce6ThIr4

Alexandria ALEX

Alex-ID: agm003662295 · Space group: I-42m (#121)

Basic Information

Formula
Ce6ThIr4
Alex-ID
agm003662295
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
295.38
ų
Cell a
7.4465
Å
Cell b
7.4465
Å
Cell c
7.4465
Å
α angle
91.38
°
β angle
119.21
°
γ angle
119.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6ThIr4
Ce
6.00 · 54.5%
Th
1.00 · 9.1%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.4870
eV/atom
Corrected total energy
-83.8267
eV
Raw total energy
-83.8267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
28.4119
Total magnetisation
3.3792
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ce5Ir3 Ce7Ir3 ThIr

Computed at

2022-04-08 10:57:46.286943

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: agm003662295).

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 agm003662295
data_agm003662295
_cell_length_a     7.44651
_cell_length_b     7.44651
_cell_length_c     7.44651
_cell_angle_alpha  91.37932
_cell_angle_beta   119.20687
_cell_angle_gamma  119.20687
_cell_volume       295.38145
_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 1.00000 0.84083 0.54865 1.00000
  Ce2 Ce 1.00000 0.54865 0.84083 1.00000
  Ce3 Ce 0.70782 0.15917 0.15917 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ce5 Ce 0.29218 0.45135 0.45135 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 1.00000 0.20307 0.65298 1.00000
  Ir2 Ir 0.55009 0.34702 0.34702 1.00000
  Ir3 Ir 1.00000 0.65298 0.20307 1.00000
  Ir4 Ir 0.44991 0.79693 0.79693 1.00000
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