Th6As19Ru30
Alexandria ALEXAlex-ID: agm009605337 · Space group: P-3 (#147)
Basic Information
Formula
Th6As19Ru30
Alex-ID
agm009605337
Elements
3
Sites
55
Space group
P-3 (#147)
Crystal system
trigonal
Volume
897.40
ų
Cell a
16.1129
Å
Cell b
16.1129
Å
Cell c
3.9912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th6As19Ru30
Th
6.00 · 10.9%
As
19.00 · 34.5%
Ru
30.00 · 54.5%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-0.5146
eV/atom
Corrected total energy
-439.4511
eV
Raw total energy
-439.4511
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.2891
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Th4As6Ru7 Th(As2Ru3)2 Ru
Computed at
2024-11-03 10:05:29.884686
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: agm009605337).
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 agm009605337
data_agm009605337
_cell_length_a 16.11293
_cell_length_b 16.11293
_cell_length_c 3.99123
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 897.40012
_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 0.09826 0.70652 0.25068 1.00000
Th2 Th 0.60826 0.90174 0.25068 1.00000
Th3 Th 0.29348 0.39174 0.25068 1.00000
Th4 Th 0.90174 0.29348 0.74932 1.00000
Th5 Th 0.39174 0.09826 0.74932 1.00000
Th6 Th 0.70652 0.60826 0.74932 1.00000
As1 As 0.37234 0.93716 0.24951 1.00000
As2 As 0.56482 0.62766 0.24951 1.00000
As3 As 0.06284 0.43518 0.24951 1.00000
As4 As 0.62766 0.06284 0.75049 1.00000
As5 As 0.43518 0.37234 0.75049 1.00000
As6 As 0.93716 0.56482 0.75049 1.00000
As7 As 0.76527 0.31785 0.25016 1.00000
As8 As 0.55258 0.23473 0.25016 1.00000
As9 As 0.68215 0.44742 0.25016 1.00000
As10 As 0.23473 0.68215 0.74984 1.00000
As11 As 0.44742 0.76527 0.74984 1.00000
As12 As 0.31785 0.55258 0.74984 1.00000
As13 As 0.25458 0.12270 0.24910 1.00000
As14 As 0.86812 0.74542 0.24910 1.00000
As15 As 0.87730 0.13188 0.24910 1.00000
As16 As 0.74542 0.87730 0.75090 1.00000
As17 As 0.13188 0.25458 0.75090 1.00000
As18 As 0.12270 0.86812 0.75090 1.00000
As19 As 0.00000 0.00000 0.50000 1.00000
Ru1 Ru 0.23214 0.95825 0.24758 1.00000
Ru2 Ru 0.72611 0.76786 0.24758 1.00000
Ru3 Ru 0.04175 0.27389 0.24758 1.00000
Ru4 Ru 0.76786 0.04175 0.75242 1.00000
Ru5 Ru 0.27389 0.23214 0.75242 1.00000
Ru6 Ru 0.95825 0.72611 0.75242 1.00000
Ru7 Ru 0.22558 0.57447 0.24984 1.00000
Ru8 Ru 0.34889 0.77442 0.24984 1.00000
Ru9 Ru 0.42553 0.65111 0.24984 1.00000
Ru10 Ru 0.77442 0.42553 0.75016 1.00000
Ru11 Ru 0.65111 0.22558 0.75016 1.00000
Ru12 Ru 0.57447 0.34889 0.75016 1.00000
Ru13 Ru 0.92447 0.46147 0.25031 1.00000
Ru14 Ru 0.53700 0.07553 0.25031 1.00000
Ru15 Ru 0.53853 0.46300 0.25031 1.00000
Ru16 Ru 0.07553 0.53853 0.74969 1.00000
Ru17 Ru 0.46300 0.92447 0.74969 1.00000
Ru18 Ru 0.46147 0.53700 0.74969 1.00000
Ru19 Ru 0.03231 0.88039 0.25205 1.00000
Ru20 Ru 0.84807 0.96769 0.25205 1.00000
Ru21 Ru 0.11961 0.15193 0.25205 1.00000
Ru22 Ru 0.96769 0.11961 0.74795 1.00000
Ru23 Ru 0.15193 0.03231 0.74795 1.00000
Ru24 Ru 0.88039 0.84807 0.74795 1.00000
Ru25 Ru 0.41673 0.26345 0.25057 1.00000
Ru26 Ru 0.84672 0.58327 0.25057 1.00000
Ru27 Ru 0.73655 0.15328 0.25057 1.00000
Ru28 Ru 0.58327 0.73655 0.74943 1.00000
Ru29 Ru 0.15328 0.41673 0.74943 1.00000
Ru30 Ru 0.26345 0.84672 0.74943 1.00000
