Np4Mn3Cr31C6
Alexandria ALEXAlex-ID: agm017195933 · Space group: P1 (#1)
Basic Information
Formula
Np4Mn3Cr31C6
Alex-ID
agm017195933
Elements
4
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
545.95
ų
Cell a
6.5197
Å
Cell b
6.5527
Å
Cell c
13.0693
Å
α angle
82.80
°
β angle
82.66
°
γ angle
82.76
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np4Mn3Cr31C6
Np
4.00 · 9.1%
Mn
3.00 · 6.8%
Cr
31.00 · 70.5%
C
6.00 · 13.6%
Energy & Stability
Energy above hull
0.1603
eV/atom
Formation energy
0.0860
eV/atom
Corrected total energy
-429.1547
eV
Raw total energy
-429.1547
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
68.3310
Total magnetisation
8.4334
μB
Additional Information
Prototype ID
A3B4C6D31_0_spg1
Decomposition
Mn(Cr11C3)2 MnCr15 Np Mn
Computed at
2024-07-21 05:08:36.930187
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: agm017195933).
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 agm017195933
data_agm017195933
_cell_length_a 6.51971
_cell_length_b 6.55267
_cell_length_c 13.06926
_cell_angle_alpha 82.80485
_cell_angle_beta 82.65626
_cell_angle_gamma 82.76027
_cell_volume 545.95338
_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
Np1 Np 0.65580 0.65525 0.32797 1.00000
Np2 Np 0.65595 0.65558 0.82760 1.00000
Np3 Np 0.34755 0.34572 0.17362 1.00000
Np4 Np 0.34611 0.34383 0.67205 1.00000
Mn1 Mn 0.85748 0.34488 0.17240 1.00000
Mn2 Mn 0.85725 0.34407 0.67198 1.00000
Mn3 Mn 0.34491 0.34477 0.42829 1.00000
Cr1 Cr 0.90196 0.90192 0.45094 1.00000
Cr2 Cr 0.90297 0.90350 0.95170 1.00000
Cr3 Cr 0.09585 0.09517 0.04761 1.00000
Cr4 Cr 0.09588 0.09419 0.54774 1.00000
Cr5 Cr 0.00157 0.00239 0.24905 1.00000
Cr6 Cr 0.99998 0.00064 0.74901 1.00000
Cr7 Cr 0.00103 0.49707 0.50043 1.00000
Cr8 Cr 0.00022 0.49864 0.00060 1.00000
Cr9 Cr 0.49780 0.00155 0.00066 1.00000
Cr10 Cr 0.49773 0.00171 0.50063 1.00000
Cr11 Cr 0.27709 0.72036 0.49953 1.00000
Cr12 Cr 0.27775 0.72104 0.00009 1.00000
Cr13 Cr 0.72224 0.00122 0.13987 1.00000
Cr14 Cr 0.72199 0.00114 0.63896 1.00000
Cr15 Cr 0.00088 0.27897 0.36085 1.00000
Cr16 Cr 0.99869 0.27837 0.86028 1.00000
Cr17 Cr 0.27840 0.00126 0.36128 1.00000
Cr18 Cr 0.27752 0.99997 0.86026 1.00000
Cr19 Cr 0.99900 0.72107 0.13928 1.00000
Cr20 Cr 0.99922 0.71997 0.63847 1.00000
Cr21 Cr 0.72160 0.27958 0.00077 1.00000
Cr22 Cr 0.72221 0.27881 0.50011 1.00000
Cr23 Cr 0.34354 0.34444 0.92693 1.00000
Cr24 Cr 0.34392 0.85373 0.17259 1.00000
Cr25 Cr 0.34414 0.85325 0.67172 1.00000
Cr26 Cr 0.14441 0.65727 0.32718 1.00000
Cr27 Cr 0.14564 0.65466 0.82729 1.00000
Cr28 Cr 0.65492 0.65906 0.07239 1.00000
Cr29 Cr 0.65460 0.65699 0.57183 1.00000
Cr30 Cr 0.65798 0.14377 0.32906 1.00000
Cr31 Cr 0.65502 0.14448 0.82933 1.00000
C1 C 0.49916 0.50003 0.00059 1.00000
C2 C 0.49939 0.49949 0.50007 1.00000
C3 C 0.49965 0.00167 0.25020 1.00000
C4 C 0.49982 0.00009 0.74979 1.00000
C5 C 0.00102 0.49941 0.24962 1.00000
C6 C 0.00015 0.49907 0.74938 1.00000
