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Ce3Y(NpP3)2

Alexandria ALEX

Alex-ID: agm044315176 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y(NpP3)2
Alex-ID
agm044315176
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.43
ų
Cell a
6.9949
Å
Cell b
6.9949
Å
Cell c
6.9737
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y(NpP3)2
Ce
3.00 · 25.0%
Y
1.00 · 8.3%
Np
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.3067
eV/atom
Corrected total energy
-98.2861
eV
Raw total energy
-98.2861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
29.0970
Total magnetisation
9.4044
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

YNp5P6 CeY2P3 CeP

Computed at

2024-12-29 21:05:21

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: agm044315176).

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 agm044315176
data_agm044315176
_cell_length_a     6.99495
_cell_length_b     6.99495
_cell_length_c     6.97369
_cell_angle_alpha  80.37837
_cell_angle_beta   99.62163
_cell_angle_gamma  59.97662
_cell_volume       278.42586
_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 0.16543 0.16543 0.50000 1.00000
  Ce2 Ce 0.83457 0.83457 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33313 0.33313 0.00000 1.00000
  Np2 Np 0.66687 0.66687 0.00000 1.00000
  P1 P 0.41816 0.91931 0.24171 1.00000
  P2 P 0.25727 0.74273 0.75893 1.00000
  P3 P 0.58184 0.08069 0.75829 1.00000
  P4 P 0.08069 0.58184 0.24171 1.00000
  P5 P 0.74273 0.25727 0.24107 1.00000
  P6 P 0.91931 0.41816 0.75829 1.00000
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