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CePr3(NdP3)2

Alexandria ALEX

Alex-ID: agm033180174 · Space group: C2/m (#12)

Basic Information

Formula
CePr3(NdP3)2
Alex-ID
agm033180174
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.03
ų
Cell a
9.3196
Å
Cell b
9.3196
Å
Cell c
8.3501
Å
α angle
77.07
°
β angle
77.07
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3(NdP3)2
Ce
1.00 · 8.3%
Pr
3.00 · 25.0%
Nd
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.5258
eV/atom
Corrected total energy
-80.5998
eV
Raw total energy
-80.5998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.7919
Total magnetisation
0.4250
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

CeNd5P6 CePr5P6

Computed at

2024-11-12 09:11:30.636614

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: agm033180174).

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 agm033180174
data_agm033180174
_cell_length_a     9.31959
_cell_length_b     9.31959
_cell_length_c     8.35013
_cell_angle_alpha  77.06956
_cell_angle_beta   77.06956
_cell_angle_gamma  25.87291
_cell_volume       308.02717
_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 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16683 0.16683 0.66576 1.00000
  Pr3 Pr 0.83317 0.83317 0.33424 1.00000
  Nd1 Nd 0.83220 0.83220 0.83320 1.00000
  Nd2 Nd 0.16780 0.16780 0.16680 1.00000
  P1 P 0.66361 0.66361 0.92004 1.00000
  P2 P 0.66657 0.66657 0.41482 1.00000
  P3 P 0.33639 0.33639 0.07996 1.00000
  P4 P 0.00092 0.00092 0.24147 1.00000
  P5 P 0.99908 0.99908 0.75853 1.00000
  P6 P 0.33343 0.33343 0.58518 1.00000
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