Th4Mn31(NiC2)3
Alexandria ALEXAlex-ID: agm017172450 · Space group: P1 (#1)
Basic Information
Formula
Th4Mn31(NiC2)3
Alex-ID
agm017172450
Elements
4
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
543.94
ų
Cell a
6.5040
Å
Cell b
6.5232
Å
Cell c
13.0319
Å
α angle
83.66
°
β angle
83.95
°
γ angle
83.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Th4Mn31(NiC2)3
Th
4.00 · 9.1%
Mn
31.00 · 70.5%
Ni
3.00 · 6.8%
C
6.00 · 13.6%
Energy & Stability
Energy above hull
0.0551
eV/atom
Formation energy
-0.0730
eV/atom
Corrected total energy
-389.8547
eV
Raw total energy
-389.8547
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
49.3836
Total magnetisation
14.2945
μB
Additional Information
Prototype ID
A3B4C6D31_0_spg1
Decomposition
Th(MnC)2 Th3Ni5 Mn23C6 Mn
Computed at
2024-08-07 22:03:21.316046
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: agm017172450).
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 agm017172450
data_agm017172450
_cell_length_a 6.50405
_cell_length_b 6.52318
_cell_length_c 13.03189
_cell_angle_alpha 83.66405
_cell_angle_beta 83.94814
_cell_angle_gamma 83.87875
_cell_volume 543.93548
_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 0.64882 0.64927 0.32436 1.00000
Th2 Th 0.64881 0.64622 0.82317 1.00000
Th3 Th 0.34548 0.34930 0.17396 1.00000
Th4 Th 0.34395 0.34599 0.67202 1.00000
Mn1 Mn 0.90756 0.90941 0.45433 1.00000
Mn2 Mn 0.90895 0.90651 0.95405 1.00000
Mn3 Mn 0.09478 0.08977 0.04609 1.00000
Mn4 Mn 0.09379 0.08743 0.54726 1.00000
Mn5 Mn 0.00268 0.99919 0.24995 1.00000
Mn6 Mn 0.99804 0.99569 0.75041 1.00000
Mn7 Mn 0.99919 0.50079 0.49935 1.00000
Mn8 Mn 0.00128 0.49782 0.99958 1.00000
Mn9 Mn 0.50164 0.99791 0.99993 1.00000
Mn10 Mn 0.49785 0.99795 0.50071 1.00000
Mn11 Mn 0.28137 0.72074 0.49978 1.00000
Mn12 Mn 0.28163 0.71866 0.99840 1.00000
Mn13 Mn 0.72071 0.00552 0.13975 1.00000
Mn14 Mn 0.71868 0.00261 0.64004 1.00000
Mn15 Mn 0.00621 0.28050 0.35949 1.00000
Mn16 Mn 0.00218 0.27911 0.85995 1.00000
Mn17 Mn 0.28016 0.00265 0.35932 1.00000
Mn18 Mn 0.27663 0.99889 0.85793 1.00000
Mn19 Mn 0.00218 0.72057 0.13983 1.00000
Mn20 Mn 0.00016 0.71921 0.64068 1.00000
Mn21 Mn 0.72540 0.28362 0.00056 1.00000
Mn22 Mn 0.72102 0.28161 0.50099 1.00000
Mn23 Mn 0.33749 0.33576 0.93213 1.00000
Mn24 Mn 0.34057 0.86323 0.16953 1.00000
Mn25 Mn 0.34085 0.85856 0.66856 1.00000
Mn26 Mn 0.12975 0.66936 0.33171 1.00000
Mn27 Mn 0.13342 0.66011 0.83306 1.00000
Mn28 Mn 0.66183 0.66767 0.06657 1.00000
Mn29 Mn 0.65777 0.67024 0.56583 1.00000
Mn30 Mn 0.67043 0.13005 0.33422 1.00000
Mn31 Mn 0.66306 0.12885 0.83433 1.00000
Ni1 Ni 0.85447 0.34319 0.17208 1.00000
Ni2 Ni 0.85372 0.34022 0.67115 1.00000
Ni3 Ni 0.34237 0.34219 0.42715 1.00000
C1 C 0.50177 0.49851 0.00043 1.00000
C2 C 0.49998 0.50051 0.50027 1.00000
C3 C 0.50208 0.00437 0.25055 1.00000
C4 C 0.49872 0.00125 0.75027 1.00000
C5 C 0.00202 0.50065 0.25068 1.00000
C6 C 0.00057 0.49837 0.74961 1.00000
