Th6Ge19Ir30

Alexandria ALEX

Alex-ID: agm009586203 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Th6Ge19Ir30

Alex-ID

agm009586203

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

918.47

Å³

Cell a

16.2602

Cell b

16.2602

Cell c

4.0112

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th6Ge19Ir30

6.00 · 10.9%

19.00 · 34.5%

30.00 · 54.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5725

eV/atom

Corrected total energy

-429.5792

Raw total energy

-429.5792

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

16.7174

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B19C30_0_spg143

Decomposition

Th6Ge19Ir30

Computed at

2024-12-31 06:08:20

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: agm009586203).

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 agm009586203
data_agm009586203
_cell_length_a     16.26024
_cell_length_b     16.26024
_cell_length_c     4.01124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       918.46640
_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 0.09919 0.39527 0.75034 1.00000
  Th2 Th 0.29608 0.90081 0.75034 1.00000
  Th3 Th 0.60473 0.70392 0.75034 1.00000
  Th4 Th 0.90081 0.60473 0.24966 1.00000
  Th5 Th 0.70392 0.09919 0.24966 1.00000
  Th6 Th 0.39527 0.29608 0.24966 1.00000
  Ge1 Ge 0.86427 0.12052 0.75011 1.00000
  Ge2 Ge 0.25625 0.13573 0.75011 1.00000
  Ge3 Ge 0.87948 0.74375 0.75011 1.00000
  Ge4 Ge 0.13573 0.87948 0.24989 1.00000
  Ge5 Ge 0.74375 0.86427 0.24989 1.00000
  Ge6 Ge 0.12052 0.25625 0.24989 1.00000
  Ge7 Ge 0.68238 0.23864 0.74965 1.00000
  Ge8 Ge 0.55626 0.31762 0.74965 1.00000
  Ge9 Ge 0.76136 0.44374 0.74965 1.00000
  Ge10 Ge 0.31762 0.76136 0.25035 1.00000
  Ge11 Ge 0.44374 0.68238 0.25035 1.00000
  Ge12 Ge 0.23864 0.55626 0.25035 1.00000
  Ge13 Ge 0.06020 0.62746 0.74940 1.00000
  Ge14 Ge 0.56726 0.93980 0.74940 1.00000
  Ge15 Ge 0.37254 0.43274 0.74940 1.00000
  Ge16 Ge 0.93980 0.37254 0.25060 1.00000
  Ge17 Ge 0.43274 0.06020 0.25060 1.00000
  Ge18 Ge 0.62746 0.56726 0.25060 1.00000
  Ge19 Ge 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.84660 0.26236 0.75070 1.00000
  Ir2 Ir 0.41577 0.15340 0.75070 1.00000
  Ir3 Ir 0.73764 0.58423 0.75070 1.00000
  Ir4 Ir 0.15340 0.73764 0.24930 1.00000
  Ir5 Ir 0.58423 0.84660 0.24930 1.00000
  Ir6 Ir 0.26236 0.41577 0.24930 1.00000
  Ir7 Ir 0.92385 0.46366 0.75022 1.00000
  Ir8 Ir 0.53980 0.07615 0.75022 1.00000
  Ir9 Ir 0.53634 0.46020 0.75022 1.00000
  Ir10 Ir 0.07615 0.53634 0.24978 1.00000
  Ir11 Ir 0.46020 0.92385 0.24978 1.00000
  Ir12 Ir 0.46366 0.53980 0.24978 1.00000
  Ir13 Ir 0.23065 0.27438 0.74798 1.00000
  Ir14 Ir 0.04373 0.76935 0.74798 1.00000
  Ir15 Ir 0.72562 0.95627 0.74798 1.00000
  Ir16 Ir 0.76935 0.72562 0.25202 1.00000
  Ir17 Ir 0.95627 0.23065 0.25202 1.00000
  Ir18 Ir 0.27438 0.04373 0.25202 1.00000
  Ir19 Ir 0.03025 0.15389 0.74936 1.00000
  Ir20 Ir 0.12364 0.96975 0.74936 1.00000
  Ir21 Ir 0.84611 0.87636 0.74936 1.00000
  Ir22 Ir 0.96975 0.84611 0.25064 1.00000
  Ir23 Ir 0.87636 0.03025 0.25064 1.00000
  Ir24 Ir 0.15389 0.12364 0.25064 1.00000
  Ir25 Ir 0.34759 0.57142 0.75030 1.00000
  Ir26 Ir 0.22382 0.65241 0.75030 1.00000
  Ir27 Ir 0.42858 0.77618 0.75030 1.00000
  Ir28 Ir 0.65241 0.42858 0.24970 1.00000
  Ir29 Ir 0.77618 0.34759 0.24970 1.00000
  Ir30 Ir 0.57142 0.22382 0.24970 1.00000

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