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Ce3Nd2PaP6

Alexandria ALEX

Alex-ID: agm033001529 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Nd2PaP6
Alex-ID
agm033001529
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.78
ų
Cell a
9.1505
Å
Cell b
9.1505
Å
Cell c
8.1936
Å
α angle
76.98
°
β angle
103.02
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd2PaP6
Ce
3.00 · 25.0%
Nd
2.00 · 16.7%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.4802
eV/atom
Corrected total energy
-87.0673
eV
Raw total energy
-87.0673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.8071
Total magnetisation
1.9615
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd5PaP6 CeP Ce2PaP3

Computed at

2025-01-21 18:49:23

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: agm033001529).

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 agm033001529
data_agm033001529
_cell_length_a     9.15050
_cell_length_b     9.15050
_cell_length_c     8.19358
_cell_angle_alpha  76.98136
_cell_angle_beta   103.01864
_cell_angle_gamma  154.17418
_cell_volume       290.78215
_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 0.83181 0.16819 0.16671 1.00000
  Ce3 Ce 0.16819 0.83181 0.83329 1.00000
  Nd1 Nd 0.83337 0.16663 0.66499 1.00000
  Nd2 Nd 0.16663 0.83337 0.33501 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33743 0.66257 0.92311 1.00000
  P2 P 0.66524 0.33476 0.58893 1.00000
  P3 P 0.66257 0.33743 0.07689 1.00000
  P4 P 0.99816 0.00184 0.23879 1.00000
  P5 P 0.00184 0.99816 0.76121 1.00000
  P6 P 0.33476 0.66524 0.41107 1.00000
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