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Ce2(NpSc)3

Alexandria ALEX

Alex-ID: agm009717082 · Space group: Immm (#71)

Basic Information

Formula
Ce2(NpSc)3
Alex-ID
agm009717082
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.21
ų
Cell a
9.5412
Å
Cell b
9.5412
Å
Cell c
9.5412
Å
α angle
153.33
°
β angle
150.23
°
γ angle
40.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(NpSc)3
Ce
2.00 · 25.0%
Np
3.00 · 37.5%
Sc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3592
eV/atom
Formation energy
0.3592
eV/atom
Corrected total energy
-66.8110
eV
Raw total energy
-66.8110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
24.7511
Total magnetisation
13.9559
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Ce Np Sc

Computed at

2024-07-06 01:51:50.308090

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: agm009717082).

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 agm009717082
data_agm009717082
_cell_length_a     9.54119
_cell_length_b     9.54119
_cell_length_c     9.54119
_cell_angle_alpha  153.32849
_cell_angle_beta   150.22740
_cell_angle_gamma  40.39475
_cell_volume       193.21476
_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 0.73225 0.73225 0.00000 1.00000
  Ce2 Ce 0.26775 0.26775 0.00000 1.00000
  Np1 Np 0.36762 0.86762 0.50000 1.00000
  Np2 Np 0.63238 0.13238 0.50000 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.87961 0.37961 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.12039 0.62039 0.50000 1.00000
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