Th4Fe31(RuC2)3
Alexandria ALEXAlex-ID: agm017134077 · Space group: P1 (#1)
Basic Information
Formula
Th4Fe31(RuC2)3
Alex-ID
agm017134077
Elements
4
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
564.09
ų
Cell a
6.5627
Å
Cell b
6.6233
Å
Cell c
13.1915
Å
α angle
84.07
°
β angle
83.56
°
γ angle
83.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th4Fe31(RuC2)3
Th
4.00 · 9.1%
Fe
31.00 · 70.5%
Ru
3.00 · 6.8%
C
6.00 · 13.6%
Energy & Stability
Energy above hull
0.0467
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-377.7957
eV
Raw total energy
-377.7957
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
42.3252
Total magnetisation
63.8632
μB
Additional Information
Prototype ID
A3B4C6D31_0_spg1
Decomposition
ThFeC2 ThRu3C ThRu Fe
Computed at
2024-07-20 19:44:11.071718
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: agm017134077).
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 agm017134077
data_agm017134077
_cell_length_a 6.56272
_cell_length_b 6.62327
_cell_length_c 13.19150
_cell_angle_alpha 84.07334
_cell_angle_beta 83.56078
_cell_angle_gamma 83.86652
_cell_volume 564.08875
_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 0.65554 0.65724 0.32813 1.00000
Th2 Th 0.65516 0.65731 0.82826 1.00000
Th3 Th 0.34984 0.34417 0.17394 1.00000
Th4 Th 0.34979 0.34395 0.67294 1.00000
Fe1 Fe 0.90473 0.90469 0.45243 1.00000
Fe2 Fe 0.90504 0.90525 0.95244 1.00000
Fe3 Fe 0.09529 0.09381 0.04618 1.00000
Fe4 Fe 0.09434 0.09173 0.54763 1.00000
Fe5 Fe 0.00206 0.99651 0.25013 1.00000
Fe6 Fe 0.00069 0.99490 0.75226 1.00000
Fe7 Fe 0.99535 0.50763 0.49803 1.00000
Fe8 Fe 0.00056 0.50392 0.99722 1.00000
Fe9 Fe 0.49787 0.00033 0.00002 1.00000
Fe10 Fe 0.50136 0.99647 0.50120 1.00000
Fe11 Fe 0.27959 0.72414 0.49960 1.00000
Fe12 Fe 0.28392 0.71676 0.99887 1.00000
Fe13 Fe 0.71406 0.99712 0.14096 1.00000
Fe14 Fe 0.71396 0.99633 0.64283 1.00000
Fe15 Fe 0.99857 0.27922 0.35997 1.00000
Fe16 Fe 0.00114 0.27871 0.86181 1.00000
Fe17 Fe 0.28452 0.99622 0.35687 1.00000
Fe18 Fe 0.28375 0.99780 0.85883 1.00000
Fe19 Fe 0.00019 0.72362 0.13870 1.00000
Fe20 Fe 0.99973 0.72289 0.64064 1.00000
Fe21 Fe 0.71280 0.28313 0.99863 1.00000
Fe22 Fe 0.72153 0.27870 0.49957 1.00000
Fe23 Fe 0.34013 0.34076 0.92900 1.00000
Fe24 Fe 0.34025 0.85600 0.16945 1.00000
Fe25 Fe 0.34025 0.85780 0.67112 1.00000
Fe26 Fe 0.13780 0.66007 0.32717 1.00000
Fe27 Fe 0.14305 0.65724 0.82870 1.00000
Fe28 Fe 0.65538 0.66190 0.06925 1.00000
Fe29 Fe 0.65507 0.66051 0.56957 1.00000
Fe30 Fe 0.65993 0.13394 0.32990 1.00000
Fe31 Fe 0.65645 0.13935 0.83125 1.00000
Ru1 Ru 0.85946 0.34336 0.17038 1.00000
Ru2 Ru 0.86097 0.34296 0.67232 1.00000
Ru3 Ru 0.34240 0.34343 0.42977 1.00000
C1 C 0.49769 0.49923 0.99994 1.00000
C2 C 0.50354 0.50479 0.50178 1.00000
C3 C 0.49875 0.99806 0.24870 1.00000
C4 C 0.49810 0.99980 0.75031 1.00000
C5 C 0.00379 0.50458 0.25072 1.00000
C6 C 0.00560 0.50369 0.75259 1.00000
