Th6Ge19Pd30
Alexandria ALEXAlex-ID: agm009586164 · Space group: P-3 (#147)
Basic Information
Formula
Th6Ge19Pd30
Alex-ID
agm009586164
Elements
3
Sites
55
Space group
P-3 (#147)
Crystal system
trigonal
Volume
959.10
ų
Cell a
16.4728
Å
Cell b
16.4728
Å
Cell c
4.0813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th6Ge19Pd30
Th
6.00 · 10.9%
Ge
19.00 · 34.5%
Pd
30.00 · 54.5%
Energy & Stability
Energy above hull
0.0022
eV/atom
Formation energy
-0.6884
eV/atom
Corrected total energy
-325.9122
eV
Raw total energy
-325.9122
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.3788
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
ThGe2Pd3 Th(GePd)2 GePd2
Computed at
2024-10-04 18:48:18.251168
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: agm009586164).
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 agm009586164
data_agm009586164
_cell_length_a 16.47279
_cell_length_b 16.47279
_cell_length_c 4.08132
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 959.10365
_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 0.39374 0.29597 0.74834 1.00000
Th2 Th 0.90223 0.60626 0.74834 1.00000
Th3 Th 0.70403 0.09777 0.74834 1.00000
Th4 Th 0.60626 0.70403 0.25166 1.00000
Th5 Th 0.09777 0.39374 0.25166 1.00000
Th6 Th 0.29597 0.90223 0.25166 1.00000
Ge1 Ge 0.12109 0.25659 0.75192 1.00000
Ge2 Ge 0.13550 0.87891 0.75192 1.00000
Ge3 Ge 0.74341 0.86450 0.75192 1.00000
Ge4 Ge 0.87891 0.74341 0.24808 1.00000
Ge5 Ge 0.86450 0.12109 0.24808 1.00000
Ge6 Ge 0.25659 0.13550 0.24808 1.00000
Ge7 Ge 0.23556 0.55279 0.75120 1.00000
Ge8 Ge 0.31723 0.76444 0.75120 1.00000
Ge9 Ge 0.44721 0.68277 0.75120 1.00000
Ge10 Ge 0.76444 0.44721 0.24880 1.00000
Ge11 Ge 0.68277 0.23556 0.24880 1.00000
Ge12 Ge 0.55279 0.31723 0.24880 1.00000
Ge13 Ge 0.62795 0.56567 0.75069 1.00000
Ge14 Ge 0.93772 0.37205 0.75069 1.00000
Ge15 Ge 0.43433 0.06228 0.75069 1.00000
Ge16 Ge 0.37205 0.43433 0.24931 1.00000
Ge17 Ge 0.06228 0.62795 0.24931 1.00000
Ge18 Ge 0.56567 0.93772 0.24931 1.00000
Ge19 Ge 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.26408 0.41621 0.74839 1.00000
Pd2 Pd 0.15213 0.73592 0.74839 1.00000
Pd3 Pd 0.58379 0.84787 0.74839 1.00000
Pd4 Pd 0.73592 0.58379 0.25161 1.00000
Pd5 Pd 0.84787 0.26408 0.25161 1.00000
Pd6 Pd 0.41621 0.15213 0.25161 1.00000
Pd7 Pd 0.46589 0.54044 0.75067 1.00000
Pd8 Pd 0.07455 0.53411 0.75067 1.00000
Pd9 Pd 0.45956 0.92545 0.75067 1.00000
Pd10 Pd 0.53411 0.45956 0.24933 1.00000
Pd11 Pd 0.92545 0.46589 0.24933 1.00000
Pd12 Pd 0.54044 0.07455 0.24933 1.00000
Pd13 Pd 0.27463 0.04350 0.74958 1.00000
Pd14 Pd 0.76887 0.72537 0.74958 1.00000
Pd15 Pd 0.95650 0.23113 0.74958 1.00000
Pd16 Pd 0.72537 0.95650 0.25042 1.00000
Pd17 Pd 0.23113 0.27463 0.25042 1.00000
Pd18 Pd 0.04350 0.76887 0.25042 1.00000
Pd19 Pd 0.15133 0.12137 0.74385 1.00000
Pd20 Pd 0.97004 0.84867 0.74385 1.00000
Pd21 Pd 0.87863 0.02996 0.74385 1.00000
Pd22 Pd 0.84867 0.87863 0.25615 1.00000
Pd23 Pd 0.02996 0.15133 0.25615 1.00000
Pd24 Pd 0.12137 0.97004 0.25615 1.00000
Pd25 Pd 0.57466 0.22677 0.74899 1.00000
Pd26 Pd 0.65211 0.42534 0.74899 1.00000
Pd27 Pd 0.77323 0.34789 0.74899 1.00000
Pd28 Pd 0.42534 0.77323 0.25101 1.00000
Pd29 Pd 0.34789 0.57466 0.25101 1.00000
Pd30 Pd 0.22677 0.65211 0.25101 1.00000
