Th5(Si7Ir2)2

Alexandria ALEX

Alex-ID: agm008209986 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Th5(Si7Ir2)2

Alex-ID

agm008209986

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

851.56

Å³

Cell a

8.2496

Cell b

8.1631

Cell c

12.8093

α angle

80.82

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th5(Si7Ir2)2

10.00 · 21.7%

28.00 · 60.9%

8.00 · 17.4%

Energy & Stability

Energy above hull

0.0771

eV/atom

Formation energy

-0.7237

eV/atom

Corrected total energy

-330.2450

Raw total energy

-330.2450

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0128

DOS at Fermi level

16.0227

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B5C14_0_spg14

Decomposition

ThSi3Ir ThSi2

Computed at

2024-11-16 21:25:40.491046

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: agm008209986).

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 agm008209986
data_agm008209986
_cell_length_a     8.24962
_cell_length_b     8.16308
_cell_length_c     12.80930
_cell_angle_alpha  80.81866
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       851.55588
_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 0.75072 0.15841 0.36676 1.00000
  Th2 Th 0.25072 0.34159 0.63324 1.00000
  Th3 Th 0.24928 0.84159 0.63324 1.00000
  Th4 Th 0.74928 0.65841 0.36676 1.00000
  Th5 Th 0.74922 0.34010 0.63353 1.00000
  Th6 Th 0.24922 0.15990 0.36647 1.00000
  Th7 Th 0.25078 0.65990 0.36647 1.00000
  Th8 Th 0.75078 0.84010 0.63353 1.00000
  Th9 Th 0.50000 0.50000 0.00000 1.00000
  Th10 Th 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00035 0.88680 0.44667 1.00000
  Si2 Si 0.50035 0.61320 0.55333 1.00000
  Si3 Si 0.99965 0.11320 0.55333 1.00000
  Si4 Si 0.49965 0.38680 0.44667 1.00000
  Si5 Si 0.49946 0.11193 0.55569 1.00000
  Si6 Si 0.99946 0.38807 0.44431 1.00000
  Si7 Si 0.50054 0.88807 0.44431 1.00000
  Si8 Si 0.00054 0.61193 0.55569 1.00000
  Si9 Si 0.00199 0.66963 0.17829 1.00000
  Si10 Si 0.50199 0.83037 0.82171 1.00000
  Si11 Si 0.99801 0.33037 0.82171 1.00000
  Si12 Si 0.49801 0.16963 0.17829 1.00000
  Si13 Si 0.50234 0.74127 0.17810 1.00000
  Si14 Si 0.00234 0.75873 0.82190 1.00000
  Si15 Si 0.49766 0.25873 0.82190 1.00000
  Si16 Si 0.99766 0.24127 0.17810 1.00000
  Si17 Si 0.28451 0.95841 0.17819 1.00000
  Si18 Si 0.78451 0.54159 0.82181 1.00000
  Si19 Si 0.33539 0.83422 0.99975 1.00000
  Si20 Si 0.83539 0.66578 0.00025 1.00000
  Si21 Si 0.66461 0.16578 0.00025 1.00000
  Si22 Si 0.16461 0.33422 0.99975 1.00000
  Si23 Si 0.78443 0.45258 0.17833 1.00000
  Si24 Si 0.28443 0.04742 0.82167 1.00000
  Si25 Si 0.21557 0.54742 0.82167 1.00000
  Si26 Si 0.71557 0.95258 0.17833 1.00000
  Si27 Si 0.21549 0.45841 0.17819 1.00000
  Si28 Si 0.71549 0.04159 0.82181 1.00000
  Ir1 Ir 0.13098 0.63047 0.99988 1.00000
  Ir2 Ir 0.63098 0.86953 0.00012 1.00000
  Ir3 Ir 0.86902 0.36953 0.00012 1.00000
  Ir4 Ir 0.36902 0.13047 0.99988 1.00000
  Ir5 Ir 0.49995 0.43853 0.24510 1.00000
  Ir6 Ir 0.99995 0.06147 0.75490 1.00000
  Ir7 Ir 0.50005 0.56147 0.75490 1.00000
  Ir8 Ir 0.00005 0.93853 0.24510 1.00000

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