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Np2Cr2P2C

Alexandria ALEX

Alex-ID: agm024846813 · Space group: C2/m (#12)

Basic Information

Formula
Np2Cr2P2C
Alex-ID
agm024846813
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.76
ų
Cell a
5.6534
Å
Cell b
5.6534
Å
Cell c
6.4332
Å
α angle
61.72
°
β angle
61.72
°
γ angle
37.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cr2P2C
Np
2.00 · 28.6%
Cr
2.00 · 28.6%
P
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.5022
eV/atom
Corrected total energy
-68.6875
eV
Raw total energy
-68.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.9452
Total magnetisation
6.7156
μB

Additional Information

Prototype ID

AB2C2D2_651_spg2

Decomposition

Cr3C2 Cr7C3 NpP

Computed at

2024-08-25 16:24:10.507147

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: agm024846813).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024846813
data_agm024846813
_cell_length_a     5.65344
_cell_length_b     5.65344
_cell_length_c     6.43320
_cell_angle_alpha  61.72290
_cell_angle_beta   61.72290
_cell_angle_gamma  37.66061
_cell_volume       108.75762
_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 0.44669 0.44669 0.30413 1.00000
  Np2 Np 0.55331 0.55331 0.69587 1.00000
  Cr1 Cr 0.80545 0.80545 0.08070 1.00000
  Cr2 Cr 0.19455 0.19455 0.91930 1.00000
  P1 P 0.82253 0.82253 0.70191 1.00000
  P2 P 0.17747 0.17747 0.29809 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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