Pr7(PH6)2

Alexandria ALEX

Alex-ID: agm006352174 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Pr7(PH6)2

Alex-ID

agm006352174

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

307.56

Å³

Cell a

9.6313

Cell b

9.6313

Cell c

3.8285

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr7(PH6)2

7.00 · 33.3%

2.00 · 9.5%

12.00 · 57.1%

Energy & Stability

Energy above hull

0.0513

eV/atom

Formation energy

-0.7960

eV/atom

Corrected total energy

-99.8993

Raw total energy

-99.8993

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.6925

Total magnetisation

0.6826

μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Pr2PH3 PrH2

Computed at

2024-02-23 13:05:45

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: agm006352174).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006352174
data_agm006352174
_cell_length_a     9.63133
_cell_length_b     9.63133
_cell_length_c     3.82853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       307.56362
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.70809 0.12413 0.76296 1.00000
  Pr3 Pr 0.87587 0.58396 0.76296 1.00000
  Pr4 Pr 0.41604 0.29191 0.76296 1.00000
  Pr5 Pr 0.29191 0.87587 0.23704 1.00000
  Pr6 Pr 0.12413 0.41604 0.23704 1.00000
  Pr7 Pr 0.58396 0.70809 0.23704 1.00000
  P1 P 0.33333 0.66667 0.73797 1.00000
  P2 P 0.66667 0.33333 0.26203 1.00000
  H1 H 0.95302 0.38118 0.74667 1.00000
  H2 H 0.61882 0.57184 0.74667 1.00000
  H3 H 0.42816 0.04698 0.74667 1.00000
  H4 H 0.04698 0.61882 0.25333 1.00000
  H5 H 0.38118 0.42816 0.25333 1.00000
  H6 H 0.57184 0.95302 0.25333 1.00000
  H7 H 0.73237 0.88641 0.72438 1.00000
  H8 H 0.11359 0.84596 0.72438 1.00000
  H9 H 0.15404 0.26763 0.72438 1.00000
  H10 H 0.26763 0.11359 0.27562 1.00000
  H11 H 0.88641 0.15404 0.27562 1.00000
  H12 H 0.84596 0.73237 0.27562 1.00000

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