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NpSc2(CrC2)2

Alexandria ALEX

Alex-ID: agm004560486 · Space group: C2/m (#12)

Basic Information

Formula
NpSc2(CrC2)2
Alex-ID
agm004560486
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.22
ų
Cell a
3.1190
Å
Cell b
6.5204
Å
Cell c
5.7211
Å
α angle
110.70
°
β angle
90.00
°
γ angle
103.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSc2(CrC2)2
Np
1.00 · 11.1%
Sc
2.00 · 22.2%
Cr
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-83.1019
eV
Raw total energy
-83.1019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.0344
Total magnetisation
2.9713
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

Sc2Cr2C3 Np C

Computed at

2022-06-19 11:23:06.777313

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: agm004560486).

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 agm004560486
data_agm004560486
_cell_length_a     3.11900
_cell_length_b     6.52036
_cell_length_c     5.72107
_cell_angle_alpha  110.70257
_cell_angle_beta   90.00000
_cell_angle_gamma  103.83780
_cell_volume       105.21892
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.85352 0.70703 0.45735 1.00000
  Sc2 Sc 0.14648 0.29297 0.54265 1.00000
  Cr1 Cr 0.32830 0.65661 0.02412 1.00000
  Cr2 Cr 0.67170 0.34339 0.97588 1.00000
  C1 C 0.77800 0.55600 0.77959 1.00000
  C2 C 0.22200 0.44400 0.22041 1.00000
  C3 C 0.48538 0.97076 0.36545 1.00000
  C4 C 0.51462 0.02924 0.63455 1.00000
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