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Th7(InIr)2

Alexandria ALEX

Alex-ID: agm003324744 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th7(InIr)2
Alex-ID
agm003324744
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
336.96
ų
Cell a
7.0906
Å
Cell b
7.0143
Å
Cell c
7.0906
Å
α angle
90.02
°
β angle
107.16
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7(InIr)2
Th
7.00 · 63.6%
In
2.00 · 18.2%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2059
eV/atom
Formation energy
-0.2874
eV/atom
Corrected total energy
-78.3795
eV
Raw total energy
-78.3795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.9595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

ThIn Th3In Th7Ir3

Computed at

2022-01-29 09:34:07.780637

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: agm003324744).

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 agm003324744
data_agm003324744
_cell_length_a     7.09065
_cell_length_b     7.01427
_cell_length_c     7.09065
_cell_angle_alpha  90.01931
_cell_angle_beta   107.16173
_cell_angle_gamma  89.98069
_cell_volume       336.95664
_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 0.99978 0.26391 0.50034 1.00000
  Th2 Th 0.50034 0.73609 0.99978 1.00000
  Th3 Th 0.00022 0.73609 0.49966 1.00000
  Th4 Th 0.49966 0.26391 0.00022 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Th6 Th 0.50023 0.75779 0.49977 1.00000
  Th7 Th 0.49977 0.24221 0.50023 1.00000
  In1 In 0.83202 0.50000 0.83202 1.00000
  In2 In 0.16798 0.50000 0.16798 1.00000
  Ir1 Ir 0.73265 0.99998 0.26735 1.00000
  Ir2 Ir 0.26735 0.00002 0.73265 1.00000
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