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Ce3Tc2Ir7

Alexandria ALEX

Alex-ID: agm101320171 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Tc2Ir7
Alex-ID
agm101320171
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.66
ų
Cell a
9.4102
Å
Cell b
9.4102
Å
Cell c
9.4102
Å
α angle
32.81
°
β angle
32.81
°
γ angle
32.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tc2Ir7
Ce
3.00 · 25.0%
Tc
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-0.5234
eV/atom
Corrected total energy
-106.8411
eV
Raw total energy
-106.8411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8572
Total magnetisation
0.4788
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

CeIr2 Tc3Ir TcIr

Computed at

2025-05-17 15:12:31

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: agm101320171).

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 agm101320171
data_agm101320171
_cell_length_a     9.41022
_cell_length_b     9.41022
_cell_length_c     9.41022
_cell_angle_alpha  32.81016
_cell_angle_beta   32.81016
_cell_angle_gamma  32.81016
_cell_volume       217.66293
_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 0.86119 0.86119 0.86119 1.00000
  Ce3 Ce 0.13881 0.13881 0.13881 1.00000
  Tc1 Tc 0.66708 0.66708 0.66708 1.00000
  Tc2 Tc 0.33292 0.33292 0.33292 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.41876 0.41876 0.91738 1.00000
  Ir3 Ir 0.91738 0.41876 0.41876 1.00000
  Ir4 Ir 0.41876 0.91738 0.41876 1.00000
  Ir5 Ir 0.58124 0.58124 0.08262 1.00000
  Ir6 Ir 0.58124 0.08262 0.58124 1.00000
  Ir7 Ir 0.08262 0.58124 0.58124 1.00000
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