Th6Ge19Rh30
Alexandria ALEXAlex-ID: agm009586146 · Space group: P-3 (#147)
Basic Information
Formula
Th6Ge19Rh30
Alex-ID
agm009586146
Elements
3
Sites
55
Space group
P-3 (#147)
Crystal system
trigonal
Volume
906.09
ų
Cell a
16.2542
Å
Cell b
16.2542
Å
Cell c
3.9601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th6Ge19Rh30
Th
6.00 · 10.9%
Ge
19.00 · 34.5%
Rh
30.00 · 54.5%
Energy & Stability
Energy above hull
0.0015
eV/atom
Formation energy
-0.7879
eV/atom
Corrected total energy
-396.1416
eV
Raw total energy
-396.1416
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6031
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Th4Ge9Rh13 Th4GeRh12 Th(Ge2Rh3)2
Computed at
2024-09-13 19:29:03.762694
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: agm009586146).
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 agm009586146
data_agm009586146
_cell_length_a 16.25424
_cell_length_b 16.25424
_cell_length_c 3.96011
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 906.09058
_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 0.29539 0.39453 0.74991 1.00000
Th2 Th 0.60547 0.90086 0.74991 1.00000
Th3 Th 0.09914 0.70461 0.74991 1.00000
Th4 Th 0.70461 0.60547 0.25009 1.00000
Th5 Th 0.39453 0.09914 0.25009 1.00000
Th6 Th 0.90086 0.29539 0.25009 1.00000
Ge1 Ge 0.25405 0.12211 0.74978 1.00000
Ge2 Ge 0.87789 0.13194 0.74978 1.00000
Ge3 Ge 0.86806 0.74595 0.74978 1.00000
Ge4 Ge 0.74595 0.87789 0.25022 1.00000
Ge5 Ge 0.12211 0.86806 0.25022 1.00000
Ge6 Ge 0.13194 0.25405 0.25022 1.00000
Ge7 Ge 0.55743 0.23968 0.74981 1.00000
Ge8 Ge 0.76032 0.31775 0.74981 1.00000
Ge9 Ge 0.68225 0.44257 0.74981 1.00000
Ge10 Ge 0.44257 0.76032 0.25019 1.00000
Ge11 Ge 0.23968 0.68225 0.25019 1.00000
Ge12 Ge 0.31775 0.55743 0.25019 1.00000
Ge13 Ge 0.56489 0.62759 0.75053 1.00000
Ge14 Ge 0.37241 0.93730 0.75053 1.00000
Ge15 Ge 0.06270 0.43511 0.75053 1.00000
Ge16 Ge 0.43511 0.37241 0.24947 1.00000
Ge17 Ge 0.62759 0.06270 0.24947 1.00000
Ge18 Ge 0.93730 0.56489 0.24947 1.00000
Ge19 Ge 0.00000 0.00000 0.50000 1.00000
Rh1 Rh 0.41593 0.26271 0.74934 1.00000
Rh2 Rh 0.73729 0.15322 0.74934 1.00000
Rh3 Rh 0.84678 0.58407 0.74934 1.00000
Rh4 Rh 0.58407 0.73729 0.25066 1.00000
Rh5 Rh 0.26271 0.84678 0.25066 1.00000
Rh6 Rh 0.15322 0.41593 0.25066 1.00000
Rh7 Rh 0.54019 0.46398 0.74967 1.00000
Rh8 Rh 0.53602 0.07621 0.74967 1.00000
Rh9 Rh 0.92379 0.45981 0.74967 1.00000
Rh10 Rh 0.45981 0.53602 0.25033 1.00000
Rh11 Rh 0.46398 0.92379 0.25033 1.00000
Rh12 Rh 0.07621 0.54019 0.25033 1.00000
Rh13 Rh 0.04197 0.27393 0.75232 1.00000
Rh14 Rh 0.72607 0.76804 0.75232 1.00000
Rh15 Rh 0.23196 0.95803 0.75232 1.00000
Rh16 Rh 0.95803 0.72607 0.24768 1.00000
Rh17 Rh 0.27393 0.23196 0.24768 1.00000
Rh18 Rh 0.76804 0.04197 0.24768 1.00000
Rh19 Rh 0.12165 0.15384 0.74899 1.00000
Rh20 Rh 0.84616 0.96781 0.74899 1.00000
Rh21 Rh 0.03219 0.87835 0.74899 1.00000
Rh22 Rh 0.87835 0.84616 0.25101 1.00000
Rh23 Rh 0.15384 0.03219 0.25101 1.00000
Rh24 Rh 0.96781 0.12165 0.25101 1.00000
Rh25 Rh 0.22457 0.57248 0.75031 1.00000
Rh26 Rh 0.42752 0.65209 0.75031 1.00000
Rh27 Rh 0.34791 0.77543 0.75031 1.00000
Rh28 Rh 0.77543 0.42752 0.24969 1.00000
Rh29 Rh 0.57248 0.34791 0.24969 1.00000
Rh30 Rh 0.65209 0.22457 0.24969 1.00000
