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Pr3P3H2

Alexandria ALEX

Alex-ID: agm006359337 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr3P3H2
Alex-ID
agm006359337
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.32
ų
Cell a
9.5923
Å
Cell b
9.5923
Å
Cell c
4.1479
Å
α angle
73.44
°
β angle
73.44
°
γ angle
25.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3P3H2
Pr
3.00 · 37.5%
P
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-1.0133
eV/atom
Corrected total energy
-45.1677
eV
Raw total energy
-45.1677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
2.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Pr2PH3 PH4 PrP

Computed at

2024-02-26 10:47:40

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: agm006359337).

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 agm006359337
data_agm006359337
_cell_length_a     9.59225
_cell_length_b     9.59225
_cell_length_c     4.14794
_cell_angle_alpha  73.43768
_cell_angle_beta   73.43768
_cell_angle_gamma  25.88206
_cell_volume       159.31548
_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 0.33753 0.33753 0.18903 1.00000
  Pr2 Pr 0.66247 0.66247 0.81097 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.83620 0.83620 0.67769 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.16380 0.16380 0.32231 1.00000
  H1 H 0.77854 0.77854 0.02713 1.00000
  H2 H 0.22146 0.22146 0.97287 1.00000
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