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Ac6Te3Ir2Pd

Alexandria ALEX

Alex-ID: agm047154677 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Te3Ir2Pd
Alex-ID
agm047154677
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.50
ų
Cell a
10.4668
Å
Cell b
10.4668
Å
Cell c
9.5174
Å
α angle
72.15
°
β angle
107.85
°
γ angle
155.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Te3Ir2Pd
Ac
6.00 · 50.0%
Te
3.00 · 25.0%
Ir
2.00 · 16.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.1250
eV/atom
Corrected total energy
-70.4910
eV
Raw total energy
-70.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
8.0406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac2IrPd Ac3Te2Ir AcPd

Computed at

2024-11-30 20:58:59.491706

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: agm047154677).

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 agm047154677
data_agm047154677
_cell_length_a     10.46680
_cell_length_b     10.46680
_cell_length_c     9.51740
_cell_angle_alpha  72.15360
_cell_angle_beta   107.84640
_cell_angle_gamma  155.50503
_cell_volume       410.49625
_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 0.33708 0.66292 0.38840 1.00000
  Ac2 Ac 0.67673 0.32327 0.05950 1.00000
  Ac3 Ac 0.66292 0.33708 0.61160 1.00000
  Ac4 Ac 0.01279 0.98721 0.73869 1.00000
  Ac5 Ac 0.98721 0.01279 0.26131 1.00000
  Ac6 Ac 0.32327 0.67673 0.94050 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83591 0.16409 0.66740 1.00000
  Te3 Te 0.16409 0.83591 0.33260 1.00000
  Ir1 Ir 0.83376 0.16624 0.16861 1.00000
  Ir2 Ir 0.16624 0.83376 0.83139 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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