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Pr3P2Cl

Alexandria ALEX

Alex-ID: agm034168947 · Space group: C2/m (#12)

Basic Information

Formula
Pr3P2Cl
Alex-ID
agm034168947
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.98
ų
Cell a
7.2489
Å
Cell b
7.2489
Å
Cell c
7.3354
Å
α angle
80.52
°
β angle
99.48
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3P2Cl
Pr
6.00 · 50.0%
P
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.7212
eV/atom
Corrected total energy
-73.5047
eV
Raw total energy
-73.5047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
5.2003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

Pr3P2Cl

Computed at

2025-04-15 07:48:48

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: agm034168947).

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 agm034168947
data_agm034168947
_cell_length_a     7.24887
_cell_length_b     7.24887
_cell_length_c     7.33541
_cell_angle_alpha  80.51896
_cell_angle_beta   99.48104
_cell_angle_gamma  59.94980
_cell_volume       314.98355
_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 0.77302 0.22698 0.26944 1.00000
  Pr2 Pr 0.22698 0.77302 0.73056 1.00000
  Pr3 Pr 0.09040 0.59249 0.27100 1.00000
  Pr4 Pr 0.40751 0.90960 0.27100 1.00000
  Pr5 Pr 0.59249 0.09040 0.72900 1.00000
  Pr6 Pr 0.90960 0.40751 0.72900 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.83017 0.83017 0.50000 1.00000
  P4 P 0.16983 0.16983 0.50000 1.00000
  Cl1 Cl 0.66628 0.66628 0.00000 1.00000
  Cl2 Cl 0.33372 0.33372 0.00000 1.00000
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