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Ce6Tc2Ir

Alexandria ALEX

Alex-ID: agm003486597 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce6Tc2Ir
Alex-ID
agm003486597
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
450.16
ų
Cell a
6.4886
Å
Cell b
7.1329
Å
Cell c
9.7321
Å
α angle
90.00
°
β angle
91.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Tc2Ir
Ce
12.00 · 66.7%
Tc
4.00 · 22.2%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.1545
eV/atom
Corrected total energy
-133.1742
eV
Raw total energy
-133.1742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
35.9670
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ce5Ir3 Ce7Ir3 Ce2Tc

Computed at

2022-04-25 17:47:17.541501

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: agm003486597).

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 agm003486597
data_agm003486597
_cell_length_a     6.48864
_cell_length_b     7.13294
_cell_length_c     9.73214
_cell_angle_alpha  90.00000
_cell_angle_beta   91.99343
_cell_angle_gamma  90.00000
_cell_volume       450.16094
_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 0.83840 0.93048 0.23363 1.00000
  Ce2 Ce 0.83570 0.64855 0.55536 1.00000
  Ce3 Ce 0.84805 0.68485 0.92852 1.00000
  Ce4 Ce 0.65195 0.18485 0.57148 1.00000
  Ce5 Ce 0.66430 0.14855 0.94464 1.00000
  Ce6 Ce 0.66160 0.43048 0.26637 1.00000
  Ce7 Ce 0.16160 0.06952 0.76637 1.00000
  Ce8 Ce 0.16430 0.35145 0.44464 1.00000
  Ce9 Ce 0.15195 0.31515 0.07148 1.00000
  Ce10 Ce 0.34805 0.81515 0.42852 1.00000
  Ce11 Ce 0.33570 0.85145 0.05536 1.00000
  Ce12 Ce 0.33840 0.56952 0.73363 1.00000
  Tc1 Tc 0.96218 0.36910 0.77083 1.00000
  Tc2 Tc 0.53782 0.86910 0.72917 1.00000
  Tc3 Tc 0.46218 0.13090 0.27083 1.00000
  Tc4 Tc 0.03782 0.63090 0.22917 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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