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CeThIr

Alexandria ALEX

Alex-ID: agm005652070 · Space group: P2_1/c (#14)

Basic Information

Formula
CeThIr
Alex-ID
agm005652070
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
334.45
ų
Cell a
7.1442
Å
Cell b
7.1941
Å
Cell c
7.1530
Å
α angle
65.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeThIr
Ce
4.00 · 33.3%
Th
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
-0.4455
eV/atom
Corrected total energy
-94.2150
eV
Raw total energy
-94.2150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
24.1787
Total magnetisation
1.6120
μB

Additional Information

Prototype ID

ABC_9464_spg64

Decomposition

Ce ThIr

Computed at

2023-06-17 04:28:44.366949

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: agm005652070).

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 agm005652070
data_agm005652070
_cell_length_a     7.14420
_cell_length_b     7.19410
_cell_length_c     7.15302
_cell_angle_alpha  65.46654
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.44693
_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 0.18300 0.69891 0.92762 1.00000
  Ce2 Ce 0.31700 0.69891 0.42762 1.00000
  Ce3 Ce 0.81700 0.30109 0.07238 1.00000
  Ce4 Ce 0.68300 0.30109 0.57238 1.00000
  Th1 Th 0.66435 0.81071 0.00773 1.00000
  Th2 Th 0.33565 0.18929 0.99227 1.00000
  Th3 Th 0.16435 0.18929 0.49227 1.00000
  Th4 Th 0.83565 0.81071 0.50773 1.00000
  Ir1 Ir 0.55089 0.57385 0.77439 1.00000
  Ir2 Ir 0.44911 0.42615 0.22561 1.00000
  Ir3 Ir 0.94911 0.57385 0.27439 1.00000
  Ir4 Ir 0.05089 0.42615 0.72561 1.00000
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