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Th6IrPt5

Alexandria ALEX

Alex-ID: agm033389899 · Space group: C2/m (#12)

Basic Information

Formula
Th6IrPt5
Alex-ID
agm033389899
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.60
ų
Cell a
9.3760
Å
Cell b
9.3760
Å
Cell c
8.3817
Å
α angle
77.10
°
β angle
102.90
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6IrPt5
Th
6.00 · 50.0%
Ir
1.00 · 8.3%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.1522
eV/atom
Corrected total energy
-97.6622
eV
Raw total energy
-97.6622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Th2IrPt ThPt

Computed at

2024-12-03 08:34:09

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: agm033389899).

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 agm033389899
data_agm033389899
_cell_length_a     9.37599
_cell_length_b     9.37599
_cell_length_c     8.38166
_cell_angle_alpha  77.10136
_cell_angle_beta   102.89864
_cell_angle_gamma  154.25013
_cell_volume       311.60319
_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 0.66323 0.33677 0.58221 1.00000
  Th2 Th 0.33328 0.66672 0.91601 1.00000
  Th3 Th 0.33677 0.66323 0.41779 1.00000
  Th4 Th 0.00082 0.99918 0.25775 1.00000
  Th5 Th 0.99918 0.00082 0.74225 1.00000
  Th6 Th 0.66672 0.33328 0.08399 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.16683 0.83317 0.83507 1.00000
  Pt2 Pt 0.83317 0.16683 0.16493 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.16853 0.83147 0.33380 1.00000
  Pt5 Pt 0.83147 0.16853 0.66620 1.00000
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