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Ce3Y(NpAs3)2

Alexandria ALEX

Alex-ID: agm036619137 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y(NpAs3)2
Alex-ID
agm036619137
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.56
ų
Cell a
7.2284
Å
Cell b
7.2284
Å
Cell c
7.1903
Å
α angle
80.36
°
β angle
99.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y(NpAs3)2
Ce
3.00 · 25.0%
Y
1.00 · 8.3%
Np
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.1976
eV/atom
Corrected total energy
-92.4145
eV
Raw total energy
-92.4145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
33.5496
Total magnetisation
10.0146
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

CeY2As3 CeAs NpAs

Computed at

2025-01-22 06:40:24

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: agm036619137).

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 agm036619137
data_agm036619137
_cell_length_a     7.22842
_cell_length_b     7.22842
_cell_length_c     7.19032
_cell_angle_alpha  80.35755
_cell_angle_beta   99.64245
_cell_angle_gamma  59.99928
_cell_volume       306.55890
_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 0.16612 0.16612 0.50000 1.00000
  Ce2 Ce 0.83388 0.83388 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 0.33334 0.33334 0.00000 1.00000
  Np2 Np 0.66666 0.66666 0.00000 1.00000
  As1 As 0.41653 0.91889 0.24321 1.00000
  As2 As 0.25418 0.74582 0.75655 1.00000
  As3 As 0.58347 0.08111 0.75679 1.00000
  As4 As 0.08111 0.58347 0.24321 1.00000
  As5 As 0.74582 0.25418 0.24345 1.00000
  As6 As 0.91889 0.41653 0.75679 1.00000
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