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Pr2(PH3)3

Alexandria ALEX

Alex-ID: agm006201612 · Space group: P1 (#1)

Basic Information

Formula
Pr2(PH3)3
Alex-ID
agm006201612
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.76
ų
Cell a
9.3842
Å
Cell b
4.1218
Å
Cell c
5.9949
Å
α angle
86.81
°
β angle
71.14
°
γ angle
116.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(PH3)3
Pr
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
-0.2979
eV/atom
Corrected total energy
-59.1252
eV
Raw total energy
-59.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4929
eV
DOS at Fermi level
1.1101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1394_spg1

Decomposition

Pr2PH3 PH4 PrP

Computed at

2024-02-02 07:46:15

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: agm006201612).

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 agm006201612
data_agm006201612
_cell_length_a     9.38418
_cell_length_b     4.12181
_cell_length_c     5.99491
_cell_angle_alpha  86.80745
_cell_angle_beta   71.14105
_cell_angle_gamma  116.04099
_cell_volume       191.75887
_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 0.37139 0.71208 0.74934 1.00000
  Pr2 Pr 0.66602 0.49998 0.07259 1.00000
  P1 P 0.39088 0.70276 0.23911 1.00000
  P2 P 0.07320 0.92298 0.88132 1.00000
  P3 P 0.65455 0.49568 0.56571 1.00000
  H1 H 0.77059 0.11400 0.97003 1.00000
  H2 H 0.97283 0.29073 0.39702 1.00000
  H3 H 0.24499 0.64847 0.17093 1.00000
  H4 H 0.10183 0.75295 0.68019 1.00000
  H5 H 0.80720 0.60659 0.61984 1.00000
  H6 H 0.24688 0.46598 0.47381 1.00000
  H7 H 0.07819 0.64969 0.03703 1.00000
  H8 H 0.96130 0.28533 0.52797 1.00000
  H9 H 0.66015 0.85278 0.61510 1.00000
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