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CePr3(ThP3)2

Alexandria ALEX

Alex-ID: agm041102245 · Space group: C2/m (#12)

Basic Information

Formula
CePr3(ThP3)2
Alex-ID
agm041102245
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.65
ų
Cell a
9.3114
Å
Cell b
9.3114
Å
Cell c
8.3355
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3(ThP3)2
Ce
1.00 · 8.3%
Pr
3.00 · 25.0%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.5484
eV/atom
Corrected total energy
-86.1706
eV
Raw total energy
-86.1705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
7.7221
Total magnetisation
0.5592
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pr3ThP4 CeThP2

Computed at

2025-01-21 18:43:29

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: agm041102245).

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 agm041102245
data_agm041102245
_cell_length_a     9.31144
_cell_length_b     9.31144
_cell_length_c     8.33550
_cell_angle_alpha  77.10731
_cell_angle_beta   102.89269
_cell_angle_gamma  154.15858
_cell_volume       306.65187
_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 0.16596 0.83404 0.33514 1.00000
  Pr3 Pr 0.83404 0.16596 0.66486 1.00000
  Th1 Th 0.83334 0.16666 0.16826 1.00000
  Th2 Th 0.16666 0.83334 0.83174 1.00000
  P1 P 0.66629 0.33371 0.07829 1.00000
  P2 P 0.66692 0.33308 0.58894 1.00000
  P3 P 0.33371 0.66629 0.92171 1.00000
  P4 P 0.00215 0.99785 0.75841 1.00000
  P5 P 0.99785 0.00215 0.24159 1.00000
  P6 P 0.33308 0.66692 0.41106 1.00000
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