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CeY3(NpAs3)2

Alexandria ALEX

Alex-ID: agm031823871 · Space group: C2/m (#12)

Basic Information

Formula
CeY3(NpAs3)2
Alex-ID
agm031823871
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.03
ų
Cell a
9.2549
Å
Cell b
9.2549
Å
Cell c
8.2765
Å
α angle
76.89
°
β angle
103.11
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY3(NpAs3)2
Ce
1.00 · 8.3%
Y
3.00 · 25.0%
Np
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.2395
eV/atom
Corrected total energy
-93.9763
eV
Raw total energy
-93.9763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
24.4217
Total magnetisation
8.4030
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

CeY2As3 CeY5As6 NpAs

Computed at

2025-03-10 15:12:06

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: agm031823871).

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 agm031823871
data_agm031823871
_cell_length_a     9.25487
_cell_length_b     9.25487
_cell_length_c     8.27646
_cell_angle_alpha  76.89075
_cell_angle_beta   103.10925
_cell_angle_gamma  154.20390
_cell_volume       300.02537
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83416 0.16584 0.66695 1.00000
  Y3 Y 0.16584 0.83416 0.33305 1.00000
  Np1 Np 0.83238 0.16762 0.16579 1.00000
  Np2 Np 0.16762 0.83238 0.83421 1.00000
  As1 As 0.33215 0.66785 0.41362 1.00000
  As2 As 0.66693 0.33307 0.08128 1.00000
  As3 As 0.66785 0.33215 0.58638 1.00000
  As4 As 0.00124 0.99876 0.75323 1.00000
  As5 As 0.99876 0.00124 0.24677 1.00000
  As6 As 0.33307 0.66693 0.91872 1.00000
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