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PrTh2P3

Alexandria ALEX

Alex-ID: agm017484428 · Space group: C2/m (#12)

Basic Information

Formula
PrTh2P3
Alex-ID
agm017484428
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.64
ų
Cell a
7.2044
Å
Cell b
7.2044
Å
Cell c
7.2074
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh2P3
Pr
2.00 · 16.7%
Th
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.5513
eV/atom
Corrected total energy
-90.3328
eV
Raw total energy
-90.3328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.3163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

PrThP2 PrTh4P5

Computed at

2025-04-15 07:59:11

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: agm017484428).

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 agm017484428
data_agm017484428
_cell_length_a     7.20442
_cell_length_b     7.20442
_cell_length_c     7.20736
_cell_angle_alpha  80.40610
_cell_angle_beta   99.59390
_cell_angle_gamma  60.05335
_cell_volume       305.63707
_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
  Pr1 Pr 0.66653 0.66653 0.00000 1.00000
  Pr2 Pr 0.33347 0.33347 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.83206 0.83206 0.50000 1.00000
  Th4 Th 0.16794 0.16794 0.50000 1.00000
  P1 P 0.75576 0.24424 0.25510 1.00000
  P2 P 0.24424 0.75576 0.74490 1.00000
  P3 P 0.08468 0.58605 0.25410 1.00000
  P4 P 0.41395 0.91532 0.25410 1.00000
  P5 P 0.58605 0.08468 0.74590 1.00000
  P6 P 0.91532 0.41395 0.74590 1.00000
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