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NpCr2C3

Alexandria ALEX

Alex-ID: agm005689999 · Space group: Cmcm (#63)

Basic Information

Formula
NpCr2C3
Alex-ID
agm005689999
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
144.73
ų
Cell a
4.8185
Å
Cell b
6.6588
Å
Cell c
5.6064
Å
α angle
126.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCr2C3
Np
2.00 · 16.7%
Cr
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3856
eV/atom
Formation energy
0.2761
eV/atom
Corrected total energy
-116.4055
eV
Raw total energy
-116.4055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
20.1771
Total magnetisation
7.7193
μB

Additional Information

Prototype ID

AB2C3_1009_spg63

Decomposition

Cr3C2 Np2Cr2C3 C

Computed at

2023-08-07 08:58:54.468451

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: agm005689999).

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 agm005689999
data_agm005689999
_cell_length_a     4.81846
_cell_length_b     6.65885
_cell_length_c     5.60641
_cell_angle_alpha  126.43150
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.72849
_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 0.75000 0.30090 0.60180 1.00000
  Np2 Np 0.25000 0.69910 0.39820 1.00000
  Cr1 Cr 0.50000 0.18776 1.00000 1.00000
  Cr2 Cr 0.50000 0.81224 0.00000 1.00000
  Cr3 Cr 0.00000 0.81224 0.00000 1.00000
  Cr4 Cr 0.00000 0.18776 1.00000 1.00000
  C1 C 0.25000 0.52146 0.82765 1.00000
  C2 C 0.75000 0.47854 0.17235 1.00000
  C3 C 0.75000 0.69380 0.17235 1.00000
  C4 C 0.25000 0.30620 0.82765 1.00000
  C5 C 0.25000 0.09787 0.19575 1.00000
  C6 C 0.75000 0.90213 0.80425 1.00000
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