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Ce2Dy(NpP2)3

Alexandria ALEX

Alex-ID: agm044669835 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy(NpP2)3
Alex-ID
agm044669835
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.97
ų
Cell a
8.9717
Å
Cell b
8.9717
Å
Cell c
8.0244
Å
α angle
76.97
°
β angle
103.03
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy(NpP2)3
Ce
2.00 · 16.7%
Dy
1.00 · 8.3%
Np
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.1967
eV/atom
Corrected total energy
-102.1132
eV
Raw total energy
-102.1132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
31.7959
Total magnetisation
12.4751
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

DyNp3P4 CeP

Computed at

2025-03-07 06:44:33

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: agm044669835).

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 agm044669835
data_agm044669835
_cell_length_a     8.97174
_cell_length_b     8.97174
_cell_length_c     8.02438
_cell_angle_alpha  76.97227
_cell_angle_beta   103.02773
_cell_angle_gamma  154.15162
_cell_volume       273.97136
_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 0.83481 0.16519 0.16867 1.00000
  Ce2 Ce 0.16519 0.83481 0.83133 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.16754 0.83246 0.33256 1.00000
  Np3 Np 0.83246 0.16754 0.66744 1.00000
  P1 P 0.66588 0.33412 0.08872 1.00000
  P2 P 0.66626 0.33374 0.57405 1.00000
  P3 P 0.33412 0.66588 0.91128 1.00000
  P4 P 0.99648 0.00352 0.74371 1.00000
  P5 P 0.00352 0.99648 0.25629 1.00000
  P6 P 0.33374 0.66626 0.42595 1.00000
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