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Th2Ge7Ir12

Alexandria ALEX

Alex-ID: agm005658928 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Th2Ge7Ir12
Alex-ID
agm005658928
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
349.12
ų
Cell a
3.9846
Å
Cell b
10.0584
Å
Cell c
10.0584
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ge7Ir12
Th
2.00 · 9.5%
Ge
7.00 · 33.3%
Ir
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.4916
eV/atom
Corrected total energy
-163.8213
eV
Raw total energy
-163.8213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

GeIr Th6Ge19Ir30 Ir

Computed at

2023-06-21 07:25:31.590812

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: agm005658928).

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 agm005658928
data_agm005658928
_cell_length_a     3.98456
_cell_length_b     10.05841
_cell_length_c     10.05842
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.11659
_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 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.66667 0.33333 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.04616 0.77997 1.00000
  Ge3 Ge 0.00000 0.73381 0.95384 1.00000
  Ge4 Ge 0.00000 0.22003 0.26619 1.00000
  Ge5 Ge 0.50000 0.62523 0.55586 1.00000
  Ge6 Ge 0.50000 0.93063 0.37477 1.00000
  Ge7 Ge 0.50000 0.44414 0.06937 1.00000
  Ir1 Ir 0.50000 0.88918 0.60313 1.00000
  Ir2 Ir 0.50000 0.71394 0.11082 1.00000
  Ir3 Ir 0.50000 0.39687 0.28606 1.00000
  Ir4 Ir 0.50000 0.21514 0.80684 1.00000
  Ir5 Ir 0.50000 0.59170 0.78486 1.00000
  Ir6 Ir 0.50000 0.19316 0.40831 1.00000
  Ir7 Ir 0.00000 0.05938 0.54063 1.00000
  Ir8 Ir 0.00000 0.48126 0.94062 1.00000
  Ir9 Ir 0.00000 0.45937 0.51874 1.00000
  Ir10 Ir 0.00000 0.78104 0.73345 1.00000
  Ir11 Ir 0.00000 0.95241 0.21896 1.00000
  Ir12 Ir 0.00000 0.26655 0.04759 1.00000
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