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Ce3(NpV)2

Alexandria ALEX

Alex-ID: agm009946037 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(NpV)2
Alex-ID
agm009946037
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.82
ų
Cell a
5.9705
Å
Cell b
5.9705
Å
Cell c
8.2637
Å
α angle
75.93
°
β angle
75.93
°
γ angle
29.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(NpV)2
Ce
3.00 · 42.9%
Np
2.00 · 28.6%
V
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3091
eV/atom
Formation energy
0.3091
eV/atom
Corrected total energy
-59.7567
eV
Raw total energy
-59.7567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
17.0544
Total magnetisation
4.2234
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Ce Np V

Computed at

2024-04-06 15:02:56

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: agm009946037).

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 agm009946037
data_agm009946037
_cell_length_a     5.97054
_cell_length_b     5.97054
_cell_length_c     8.26374
_cell_angle_alpha  75.92826
_cell_angle_beta   75.92826
_cell_angle_gamma  29.82961
_cell_volume       141.81657
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.74482 0.74482 0.83298 1.00000
  Ce3 Ce 0.25518 0.25518 0.16702 1.00000
  Np1 Np 0.54141 0.54141 0.34254 1.00000
  Np2 Np 0.45859 0.45859 0.65746 1.00000
  V1 V 0.83298 0.83298 0.43498 1.00000
  V2 V 0.16702 0.16702 0.56502 1.00000
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