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Pm5P4O

Alexandria ALEX

Alex-ID: agm003659072 · Space group: I4 (#79)

Basic Information

Formula
Pm5P4O
Alex-ID
agm003659072
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
234.95
ų
Cell a
5.7986
Å
Cell b
6.9946
Å
Cell c
6.9946
Å
α angle
80.11
°
β angle
65.51
°
γ angle
65.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5P4O
Pm
5.00 · 50.0%
P
4.00 · 40.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-1.8435
eV/atom
Corrected total energy
-68.7860
eV
Raw total energy
-68.0837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pm2O3 Pm6P5 PmP

Computed at

2022-04-07 17:43:13.952059

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: agm003659072).

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 agm003659072
data_agm003659072
_cell_length_a     5.79856
_cell_length_b     6.99456
_cell_length_c     6.99456
_cell_angle_alpha  80.10667
_cell_angle_beta   65.51185
_cell_angle_gamma  65.51185
_cell_volume       234.94591
_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
  Pm1 Pm 0.90339 0.38892 0.80684 1.00000
  Pm2 Pm 0.29231 0.80684 0.61108 1.00000
  Pm3 Pm 0.71022 0.19316 0.38892 1.00000
  Pm4 Pm 0.09914 0.61108 0.19316 1.00000
  Pm5 Pm 0.44737 0.00000 0.00000 1.00000
  P1 P 0.40514 0.39555 0.79601 1.00000
  P2 P 0.80069 0.79601 0.60445 1.00000
  P3 P 0.20115 0.20399 0.39555 1.00000
  P4 P 0.59670 0.60445 0.20399 1.00000
  O1 O 0.05418 1.00000 1.00000 1.00000
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