NbCr3(CuS4)2
Alexandria ALEXAlex-ID: agm005238969 · Space group: P2_1 (#4)
Basic Information
Formula
NbCr3(CuS4)2
Alex-ID
agm005238969
Elements
4
Sites
56
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
972.53
ų
Cell a
11.8396
Å
Cell b
6.9717
Å
Cell c
11.9075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NbCr3(CuS4)2
Nb
4.00 · 7.1%
Cr
12.00 · 21.4%
Cu
8.00 · 14.3%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.2150
eV/atom
Formation energy
-0.8736
eV/atom
Corrected total energy
-370.0396
eV
Raw total energy
-348.8089
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
15.7220
Total magnetisation
34.9519
μB
Additional Information
Prototype ID
AB2C3D8_824_spg4
Decomposition
Cr2CuS4 Nb4CrS8 NbCu3S4
Computed at
2024-10-09 02:43:39
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: agm005238969).
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 agm005238969
data_agm005238969
_cell_length_a 11.83961
_cell_length_b 6.97168
_cell_length_c 11.90752
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 98.31808
_cell_volume 972.53019
_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
Nb1 Nb 0.10547 0.78162 0.67785 1.00000
Nb2 Nb 0.89453 0.21838 0.17785 1.00000
Nb3 Nb 0.37449 0.30001 0.83776 1.00000
Nb4 Nb 0.62551 0.69999 0.33776 1.00000
Cr1 Cr 0.38705 0.94225 0.18491 1.00000
Cr2 Cr 0.61295 0.05775 0.68491 1.00000
Cr3 Cr 0.15166 0.39505 0.31804 1.00000
Cr4 Cr 0.84834 0.60495 0.81804 1.00000
Cr5 Cr 0.15239 0.52611 0.95252 1.00000
Cr6 Cr 0.84761 0.47389 0.45252 1.00000
Cr7 Cr 0.38487 0.68841 0.46758 1.00000
Cr8 Cr 0.61513 0.31159 0.96758 1.00000
Cr9 Cr 0.13038 0.03887 0.95941 1.00000
Cr10 Cr 0.86962 0.96113 0.45941 1.00000
Cr11 Cr 0.35149 0.16990 0.46394 1.00000
Cr12 Cr 0.64851 0.83010 0.96394 1.00000
Cu1 Cu 0.08268 0.33466 0.64862 1.00000
Cu2 Cu 0.91732 0.66534 0.14862 1.00000
Cu3 Cu 0.45633 0.48875 0.21345 1.00000
Cu4 Cu 0.54367 0.51125 0.71345 1.00000
Cu5 Cu 0.15491 0.81473 0.35967 1.00000
Cu6 Cu 0.84509 0.18527 0.85967 1.00000
Cu7 Cu 0.33232 0.87436 0.85664 1.00000
Cu8 Cu 0.66768 0.12564 0.35664 1.00000
S1 S 0.03132 0.74534 0.87625 1.00000
S2 S 0.96868 0.25466 0.37625 1.00000
S3 S 0.48447 0.96687 0.36931 1.00000
S4 S 0.51553 0.03313 0.86931 1.00000
S5 S 0.05265 0.46624 0.13549 1.00000
S6 S 0.94735 0.53376 0.63549 1.00000
S7 S 0.45503 0.23062 0.64291 1.00000
S8 S 0.54497 0.76938 0.14291 1.00000
S9 S 0.03239 0.27034 0.86306 1.00000
S10 S 0.96761 0.72966 0.36306 1.00000
S11 S 0.48345 0.44071 0.40185 1.00000
S12 S 0.51655 0.55929 0.90185 1.00000
S13 S 0.00018 0.98405 0.11075 1.00000
S14 S 0.99982 0.01595 0.61075 1.00000
S15 S 0.50540 0.77302 0.62519 1.00000
S16 S 0.49460 0.22698 0.12519 1.00000
S17 S 0.24864 0.87524 0.53310 1.00000
S18 S 0.75136 0.12476 0.03310 1.00000
S19 S 0.25739 0.82799 0.03469 1.00000
S20 S 0.74261 0.17201 0.53469 1.00000
S21 S 0.22929 0.39911 0.50708 1.00000
S22 S 0.77071 0.60089 0.00708 1.00000
S23 S 0.26621 0.29997 0.01575 1.00000
S24 S 0.73379 0.70003 0.51575 1.00000
S25 S 0.21426 0.06659 0.77908 1.00000
S26 S 0.78574 0.93341 0.27908 1.00000
S27 S 0.24326 0.11475 0.29298 1.00000
S28 S 0.75674 0.88525 0.79298 1.00000
S29 S 0.26385 0.57077 0.78106 1.00000
S30 S 0.73615 0.42923 0.28106 1.00000
S31 S 0.29338 0.65026 0.28508 1.00000
S32 S 0.70662 0.34974 0.78508 1.00000
