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Ac6Te2Ir3

Alexandria ALEX

Alex-ID: agm005603838 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Te2Ir3
Alex-ID
agm005603838
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.65
ų
Cell a
7.5981
Å
Cell b
7.5969
Å
Cell c
8.5641
Å
α angle
81.43
°
β angle
72.67
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Te2Ir3
Ac
6.00 · 54.5%
Te
2.00 · 18.2%
Ir
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.9542
eV/atom
Corrected total energy
-68.0129
eV
Raw total energy
-68.0128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Ac4TeIr2 Ac3Te2Ir AcIr

Computed at

2023-06-13 00:20:43.975317

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: agm005603838).

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 agm005603838
data_agm005603838
_cell_length_a     7.59807
_cell_length_b     7.59690
_cell_length_c     8.56411
_cell_angle_alpha  81.43207
_cell_angle_beta   72.66742
_cell_angle_gamma  59.99489
_cell_volume       408.64601
_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
  Ac1 Ac 0.40048 0.65737 0.80088 1.00000
  Ac2 Ac 0.74229 1.00000 0.80226 1.00000
  Ac3 Ac 0.05786 0.34263 0.80088 1.00000
  Ac4 Ac 0.25771 0.00000 0.19774 1.00000
  Ac5 Ac 0.59952 0.34263 0.19912 1.00000
  Ac6 Ac 0.94214 0.65737 0.19912 1.00000
  Te1 Te 0.16587 0.66826 0.50000 1.00000
  Te2 Te 0.83413 0.33174 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.33214 0.33572 1.00000 1.00000
  Ir3 Ir 0.66786 0.66428 0.00000 1.00000
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