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Ce3Th2NpP6

Alexandria ALEX

Alex-ID: agm033233457 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Th2NpP6
Alex-ID
agm033233457
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.79
ų
Cell a
9.1552
Å
Cell b
9.1552
Å
Cell c
8.1810
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Th2NpP6
Ce
3.00 · 25.0%
Th
2.00 · 16.7%
Np
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.4181
eV/atom
Corrected total energy
-95.0633
eV
Raw total energy
-95.0633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
21.9153
Total magnetisation
5.4675
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2ThP3 CeThP2 NpP

Computed at

2025-01-21 18:57:26

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: agm033233457).

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 agm033233457
data_agm033233457
_cell_length_a     9.15525
_cell_length_b     9.15525
_cell_length_c     8.18095
_cell_angle_alpha  77.02768
_cell_angle_beta   102.97232
_cell_angle_gamma  154.16464
_cell_volume       290.79254
_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
  Ce2 Ce 0.83293 0.16707 0.16551 1.00000
  Ce3 Ce 0.16707 0.83293 0.83449 1.00000
  Th1 Th 0.83465 0.16535 0.66857 1.00000
  Th2 Th 0.16535 0.83465 0.33143 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33549 0.66451 0.92064 1.00000
  P2 P 0.66619 0.33381 0.58562 1.00000
  P3 P 0.66451 0.33549 0.07936 1.00000
  P4 P 0.99855 0.00145 0.24236 1.00000
  P5 P 0.00145 0.99855 0.75764 1.00000
  P6 P 0.33381 0.66619 0.41438 1.00000
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