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Th5(GeIr)2

Alexandria ALEX

Alex-ID: agm009673345 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Th5(GeIr)2
Alex-ID
agm009673345
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
467.05
ų
Cell a
8.4085
Å
Cell b
8.4085
Å
Cell c
8.0004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(GeIr)2
Th
10.00 · 55.6%
Ge
4.00 · 22.2%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.7293
eV/atom
Corrected total energy
-141.2643
eV
Raw total energy
-141.2643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.4962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Th3Ge2 ThIr

Computed at

2024-03-25 22:18:12.654076

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: agm009673345).

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 agm009673345
data_agm009673345
_cell_length_a     8.40854
_cell_length_b     8.40854
_cell_length_c     8.00045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.34238
_cell_volume       467.05430
_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 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.46879 0.17949 0.84340 1.00000
  Th4 Th 0.82051 0.53121 0.15660 1.00000
  Th5 Th 0.32051 0.03121 0.34340 1.00000
  Th6 Th 0.96879 0.67949 0.65660 1.00000
  Th7 Th 0.53121 0.82051 0.15660 1.00000
  Th8 Th 0.17949 0.46879 0.84340 1.00000
  Th9 Th 0.67949 0.96879 0.65660 1.00000
  Th10 Th 0.03121 0.32051 0.34340 1.00000
  Ge1 Ge 0.12451 0.12451 0.62722 1.00000
  Ge2 Ge 0.87549 0.87549 0.37278 1.00000
  Ge3 Ge 0.37549 0.37549 0.12722 1.00000
  Ge4 Ge 0.62451 0.62451 0.87278 1.00000
  Ir1 Ir 0.19255 0.80745 0.00000 1.00000
  Ir2 Ir 0.69255 0.30745 0.50000 1.00000
  Ir3 Ir 0.80745 0.19255 0.00000 1.00000
  Ir4 Ir 0.30745 0.69255 0.50000 1.00000
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