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Ce2Np3Sc2

Alexandria ALEX

Alex-ID: agm009700749 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Np3Sc2
Alex-ID
agm009700749
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
160.82
ų
Cell a
5.9296
Å
Cell b
10.4393
Å
Cell c
7.9008
Å
α angle
148.27
°
β angle
47.27
°
γ angle
141.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Np3Sc2
Ce
2.00 · 28.6%
Np
3.00 · 42.9%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
0.2207
eV/atom
Corrected total energy
-61.8082
eV
Raw total energy
-61.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.8152
Total magnetisation
3.8784
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Ce Np Sc

Computed at

2024-03-11 22:22:21.410705

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: agm009700749).

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 agm009700749
data_agm009700749
_cell_length_a     5.92955
_cell_length_b     10.43934
_cell_length_c     7.90077
_cell_angle_alpha  148.27050
_cell_angle_beta   47.26618
_cell_angle_gamma  141.24915
_cell_volume       160.81872
_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 0.69806 0.27387 0.58174 1.00000
  Ce2 Ce 0.30194 0.72613 0.41826 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.83839 0.12003 0.94873 1.00000
  Np3 Np 0.16161 0.87997 0.05127 1.00000
  Sc1 Sc 0.65640 0.51997 0.25933 1.00000
  Sc2 Sc 0.34360 0.48003 0.74067 1.00000
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