Navigation

HEAS Data Platform · Materials Science Database

Th6Co3Ir2Pd

Alexandria ALEX

Alex-ID: agm004618445 · Space group: C2/m (#12)

Basic Information

Formula
Th6Co3Ir2Pd
Alex-ID
agm004618445
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.79
ų
Cell a
4.0354
Å
Cell b
8.1526
Å
Cell c
9.0958
Å
α angle
103.90
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Co3Ir2Pd
Th
6.00 · 50.0%
Co
3.00 · 25.0%
Ir
2.00 · 16.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.5669
eV/atom
Corrected total energy
-95.6230
eV
Raw total energy
-95.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Th3Ir2Pd ThCo

Computed at

2022-06-27 02:34:32.124935

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: agm004618445).

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 agm004618445
data_agm004618445
_cell_length_a     4.03540
_cell_length_b     8.15262
_cell_length_c     9.09581
_cell_angle_alpha  103.90305
_cell_angle_beta   102.81639
_cell_angle_gamma  90.00000
_cell_volume       282.79022
_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
  Th1 Th 0.32759 0.92270 0.65519 1.00000
  Th2 Th 0.66571 0.58508 0.33141 1.00000
  Th3 Th 0.67241 0.07730 0.34481 1.00000
  Th4 Th 0.99733 0.26525 0.99465 1.00000
  Th5 Th 0.00267 0.73475 0.00535 1.00000
  Th6 Th 0.33429 0.41492 0.66859 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.83570 0.16800 0.67139 1.00000
  Co3 Co 0.16430 0.83200 0.32861 1.00000
  Ir1 Ir 0.83558 0.67311 0.67117 1.00000
  Ir2 Ir 0.16442 0.32689 0.32883 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
Get direct link