Navigation

HEAS Data Platform · Materials Science Database

Ce6Tc2Ir

Alexandria ALEX

Alex-ID: agm005806387 · Space group: Immm (#71)

Basic Information

Formula
Ce6Tc2Ir
Alex-ID
agm005806387
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
422.86
ų
Cell a
8.2473
Å
Cell b
8.2473
Å
Cell c
8.2473
Å
α angle
100.57
°
β angle
111.20
°
γ angle
117.07
°

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
0.0783
eV/atom
Formation energy
-0.1942
eV/atom
Corrected total energy
-133.8872
eV
Raw total energy
-133.8872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
40.7565
Total magnetisation
1.3030
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ce5Ir3 Ce7Ir3 Ce2Tc

Computed at

2023-07-10 12:44:54.756009

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: agm005806387).

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 agm005806387
data_agm005806387
_cell_length_a     8.24731
_cell_length_b     8.24731
_cell_length_c     8.24731
_cell_angle_alpha  100.56586
_cell_angle_beta   111.19534
_cell_angle_gamma  117.07047
_cell_volume       422.85676
_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 0.52999 0.70962 0.82036 1.00000
  Ce2 Ce 0.47001 0.29038 0.17964 1.00000
  Ce3 Ce 0.11074 0.29038 0.82036 1.00000
  Ce4 Ce 0.88926 0.70962 0.17964 1.00000
  Ce5 Ce 0.81231 0.75973 0.57204 1.00000
  Ce6 Ce 0.18769 0.24027 0.42796 1.00000
  Ce7 Ce 0.18769 0.75973 0.94742 1.00000
  Ce8 Ce 0.81231 0.24027 0.05258 1.00000
  Ce9 Ce 0.71267 0.37483 0.66216 1.00000
  Ce10 Ce 0.28733 0.62517 0.33784 1.00000
  Ce11 Ce 0.28733 0.94949 0.66216 1.00000
  Ce12 Ce 0.71267 0.05051 0.33784 1.00000
  Tc1 Tc 0.50000 0.35775 0.85775 1.00000
  Tc2 Tc 0.50000 0.64224 0.14225 1.00000
  Tc3 Tc 0.67218 1.00000 0.67218 1.00000
  Tc4 Tc 0.32782 0.00000 0.32782 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link