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Ce2Np2Sc5

Alexandria ALEX

Alex-ID: agm010056750 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Np2Sc5
Alex-ID
agm010056750
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.42
ų
Cell a
6.0363
Å
Cell b
5.4844
Å
Cell c
8.8727
Å
α angle
114.68
°
β angle
94.54
°
γ angle
115.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Np2Sc5
Ce
2.00 · 22.2%
Np
2.00 · 22.2%
Sc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
0.2468
eV/atom
Corrected total energy
-67.1855
eV
Raw total energy
-67.1855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.0871
Total magnetisation
-7.3795
μB

Additional Information

Prototype ID

A2B2C5_490_spg12

Decomposition

Ce Np Sc

Computed at

2024-04-06 14:57:56

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: agm010056750).

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 agm010056750
data_agm010056750
_cell_length_a     6.03632
_cell_length_b     5.48441
_cell_length_c     8.87269
_cell_angle_alpha  114.67742
_cell_angle_beta   94.54050
_cell_angle_gamma  115.56151
_cell_volume       228.42063
_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
  Ce1 Ce 0.34104 0.59184 0.84704 1.00000
  Ce2 Ce 0.65896 0.40816 0.15296 1.00000
  Np1 Np 0.57932 0.47361 0.62105 1.00000
  Np2 Np 0.42068 0.52639 0.37895 1.00000
  Sc1 Sc 0.11666 0.86248 0.59598 1.00000
  Sc2 Sc 0.88334 0.13752 0.40402 1.00000
  Sc3 Sc 0.26783 0.83942 0.23610 1.00000
  Sc4 Sc 0.73217 0.16058 0.76390 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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