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Ce2Pr3ThP6

Alexandria ALEX

Alex-ID: agm004621224 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3ThP6
Alex-ID
agm004621224
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.73
ų
Cell a
7.1989
Å
Cell b
7.1989
Å
Cell c
7.2020
Å
α angle
99.59
°
β angle
99.59
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3ThP6
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Th
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.5358
eV/atom
Corrected total energy
-84.5313
eV
Raw total energy
-84.5313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.7694
Total magnetisation
1.1016
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr3ThP4 CeP

Computed at

2022-06-28 18:25:10.455931

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: agm004621224).

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 agm004621224
data_agm004621224
_cell_length_a     7.19886
_cell_length_b     7.19886
_cell_length_c     7.20205
_cell_angle_alpha  99.59070
_cell_angle_beta   99.59070
_cell_angle_gamma  120.00893
_cell_volume       304.72642
_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 0.33329 0.66671 0.00000 1.00000
  Ce2 Ce 0.66671 0.33329 0.00000 1.00000
  Pr1 Pr 0.16664 0.83336 0.50000 1.00000
  Pr2 Pr 0.83336 0.16664 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  P1 P 0.91967 0.58494 0.75896 1.00000
  P2 P 0.74566 0.74566 0.24116 1.00000
  P3 P 0.08033 0.41506 0.24104 1.00000
  P4 P 0.58494 0.91967 0.75896 1.00000
  P5 P 0.25434 0.25434 0.75884 1.00000
  P6 P 0.41506 0.08033 0.24104 1.00000
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