Th3(Si3Ir2)2

Alexandria ALEX

Alex-ID: agm008296563 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Th3(Si3Ir2)2

Alex-ID

agm008296563

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

479.97

Å³

Cell a

4.3242

Cell b

8.6493

Cell c

13.0133

α angle

80.45

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th3(Si3Ir2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0362

eV/atom

Formation energy

-0.9992

eV/atom

Corrected total energy

-206.4776

Raw total energy

-206.4776

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0074

DOS at Fermi level

13.2387

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

Th(SiIr)2 ThSi2Ir

Computed at

2024-10-16 09:24:43.563871

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: agm008296563).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008296563
data_agm008296563
_cell_length_a     4.32421
_cell_length_b     8.64928
_cell_length_c     13.01329
_cell_angle_alpha  80.45203
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.97121
_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 0.75000 0.23654 0.55565 1.00000
  Th2 Th 0.75000 0.41496 0.81470 1.00000
  Th3 Th 0.25000 0.76346 0.44435 1.00000
  Th4 Th 0.25000 0.58504 0.18530 1.00000
  Th5 Th 0.25000 0.07272 0.18564 1.00000
  Th6 Th 0.75000 0.92728 0.81436 1.00000
  Si1 Si 0.25000 0.41595 0.42650 1.00000
  Si2 Si 0.25000 0.87141 0.99695 1.00000
  Si3 Si 0.25000 0.12054 0.42725 1.00000
  Si4 Si 0.75000 0.30327 0.28331 1.00000
  Si5 Si 0.25000 0.69673 0.71669 1.00000
  Si6 Si 0.25000 0.19299 0.72578 1.00000
  Si7 Si 0.75000 0.12859 0.00305 1.00000
  Si8 Si 0.75000 0.80701 0.27422 1.00000
  Si9 Si 0.75000 0.62170 0.99646 1.00000
  Si10 Si 0.75000 0.87946 0.57275 1.00000
  Si11 Si 0.25000 0.37830 0.00354 1.00000
  Si12 Si 0.75000 0.58405 0.57350 1.00000
  Ir1 Ir 0.25000 0.64660 0.90321 1.00000
  Ir2 Ir 0.75000 0.03231 0.37293 1.00000
  Ir3 Ir 0.25000 0.14888 0.91359 1.00000
  Ir4 Ir 0.25000 0.96769 0.62707 1.00000
  Ir5 Ir 0.75000 0.35340 0.09679 1.00000
  Ir6 Ir 0.75000 0.85112 0.08641 1.00000
  Ir7 Ir 0.25000 0.46890 0.62808 1.00000
  Ir8 Ir 0.75000 0.53110 0.37192 1.00000

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