Np4Mn31(NiC2)3

Alexandria ALEX

Alex-ID: agm017164936 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Np4Mn31(NiC2)3

Alex-ID

agm017164936

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

524.89

Å³

Cell a

6.4361

Cell b

6.4606

Cell c

12.8847

α angle

83.04

β angle

83.16

γ angle

83.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np4Mn31(NiC2)3

4.00 · 9.1%

31.00 · 70.5%

3.00 · 6.8%

6.00 · 13.6%

Energy & Stability

Energy above hull

0.0780

eV/atom

Formation energy

-0.0022

eV/atom

Corrected total energy

-408.8099

Raw total energy

-408.8099

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0008

DOS at Fermi level

68.5807

Total magnetisation

4.6511

μB

Additional Information

Prototype ID

A3B4C6D31_0_spg1

Decomposition

Mn22NiC6 Np Mn NpNi

Computed at

2024-08-08 20:21:38.857697

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: agm017164936).

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 agm017164936
data_agm017164936
_cell_length_a     6.43609
_cell_length_b     6.46065
_cell_length_c     12.88471
_cell_angle_alpha  83.04080
_cell_angle_beta   83.15961
_cell_angle_gamma  83.00388
_cell_volume       524.88730
_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 0.64780 0.65108 0.32486 1.00000
  Np2 Np 0.65334 0.65504 0.82518 1.00000
  Np3 Np 0.34340 0.34730 0.17232 1.00000
  Np4 Np 0.34399 0.34531 0.67129 1.00000
  Mn1 Mn 0.90868 0.91043 0.45410 1.00000
  Mn2 Mn 0.90542 0.89511 0.94482 1.00000
  Mn3 Mn 0.10235 0.10630 0.04864 1.00000
  Mn4 Mn 0.09952 0.10113 0.54875 1.00000
  Mn5 Mn 0.00592 0.99842 0.24991 1.00000
  Mn6 Mn 0.00067 0.00006 0.74948 1.00000
  Mn7 Mn 0.99776 0.50452 0.49933 1.00000
  Mn8 Mn 0.99525 0.50290 0.99928 1.00000
  Mn9 Mn 0.50183 0.99410 0.00113 1.00000
  Mn10 Mn 0.50279 0.99753 0.50208 1.00000
  Mn11 Mn 0.28067 0.71893 0.50292 1.00000
  Mn12 Mn 0.27510 0.71777 0.00030 1.00000
  Mn13 Mn 0.72367 0.00200 0.13910 1.00000
  Mn14 Mn 0.72105 0.00303 0.64101 1.00000
  Mn15 Mn 0.00482 0.27960 0.35915 1.00000
  Mn16 Mn 0.99834 0.28038 0.86192 1.00000
  Mn17 Mn 0.28263 0.00333 0.36077 1.00000
  Mn18 Mn 0.27697 0.00034 0.86360 1.00000
  Mn19 Mn 0.00207 0.71780 0.13989 1.00000
  Mn20 Mn 0.00148 0.72216 0.64243 1.00000
  Mn21 Mn 0.71884 0.27231 0.00122 1.00000
  Mn22 Mn 0.71761 0.27958 0.50150 1.00000
  Mn23 Mn 0.34644 0.34914 0.92358 1.00000
  Mn24 Mn 0.34758 0.85101 0.17241 1.00000
  Mn25 Mn 0.34299 0.85148 0.67635 1.00000
  Mn26 Mn 0.12857 0.66414 0.33244 1.00000
  Mn27 Mn 0.15064 0.64959 0.82775 1.00000
  Mn28 Mn 0.65967 0.65769 0.06749 1.00000
  Mn29 Mn 0.66333 0.66381 0.56600 1.00000
  Mn30 Mn 0.66525 0.12860 0.33165 1.00000
  Mn31 Mn 0.64918 0.14656 0.83082 1.00000
  Ni1 Ni 0.84604 0.34545 0.17260 1.00000
  Ni2 Ni 0.84690 0.34423 0.67366 1.00000
  Ni3 Ni 0.34750 0.34575 0.42170 1.00000
  C1 C 0.49977 0.49717 0.99967 1.00000
  C2 C 0.49721 0.49737 0.49998 1.00000
  C3 C 0.50063 0.00426 0.24901 1.00000
  C4 C 0.49861 0.00294 0.75087 1.00000
  C5 C 0.99891 0.49687 0.24912 1.00000
  C6 C 0.99885 0.49750 0.74992 1.00000

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