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Pm8ZnP3I4

Alexandria ALEX

Alex-ID: agm004735233 · Space group: R-3m (#166)

Basic Information

Formula
Pm8ZnP3I4
Alex-ID
agm004735233
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
471.28
ų
Cell a
8.4334
Å
Cell b
9.0696
Å
Cell c
8.4333
Å
α angle
117.71
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8ZnP3I4
Pm
8.00 · 50.0%
Zn
1.00 · 6.3%
P
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-1.1492
eV/atom
Corrected total energy
-80.1004
eV
Raw total energy
-80.1004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pm2Zn Pm2PI Pm2PI2

Computed at

2023-02-05 04:30:36.845818

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: agm004735233).

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 agm004735233
data_agm004735233
_cell_length_a     8.43345
_cell_length_b     9.06956
_cell_length_c     8.43334
_cell_angle_alpha  117.70815
_cell_angle_beta   120.00043
_cell_angle_gamma  90.00000
_cell_volume       471.28044
_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 0.23355 0.69464 0.96110 1.00000
  Pm2 Pm 0.23355 0.69464 0.46709 1.00000
  Pm3 Pm 0.27068 0.31204 0.54137 1.00000
  Pm4 Pm 0.72754 0.69464 0.96110 1.00000
  Pm5 Pm 0.27246 0.30536 0.03890 1.00000
  Pm6 Pm 0.72932 0.68796 0.45863 1.00000
  Pm7 Pm 0.76645 0.30536 0.53291 1.00000
  Pm8 Pm 0.76645 0.30536 0.03890 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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