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HEAS Data Platform · Materials Science Database

ThSi2NiIr5

Alexandria ALEX

Alex-ID: agm005169758 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThSi2NiIr5
Alex-ID
agm005169758
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.90
ų
Cell a
3.9694
Å
Cell b
3.9694
Å
Cell c
10.3392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSi2NiIr5
Th
1.00 · 11.1%
Si
2.00 · 22.2%
Ni
1.00 · 11.1%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4049
eV/atom
Formation energy
-0.3236
eV/atom
Corrected total energy
-71.2701
eV
Raw total energy
-71.2701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Th2Si7Ir12 ThNi2Ir3 Ir NiIr

Computed at

2023-01-19 13:52:45.711644

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: agm005169758).

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 agm005169758
data_agm005169758
_cell_length_a     3.96937
_cell_length_b     3.96937
_cell_length_c     10.33922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.90370
_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 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.27047 1.00000
  Si2 Si 0.50000 0.50000 0.72953 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.14620 1.00000
  Ir2 Ir 0.50000 0.00000 0.14620 1.00000
  Ir3 Ir 0.00000 0.50000 0.85380 1.00000
  Ir4 Ir 0.50000 0.00000 0.85380 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
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