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Pm8H4I

Alexandria ALEX

Alex-ID: agm097623313 · Space group: Pm (#6)

Basic Information

Formula
Pm8H4I
Alex-ID
agm097623313
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
314.80
ų
Cell a
3.7918
Å
Cell b
9.6168
Å
Cell c
10.0992
Å
α angle
58.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8H4I
Pm
8.00 · 61.5%
H
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-0.3573
eV/atom
Corrected total energy
-57.1593
eV
Raw total energy
-57.1593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1609_spg8

Decomposition

PmHI PmH2 Pm

Computed at

2025-06-15 15:27:11

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: agm097623313).

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 agm097623313
data_agm097623313
_cell_length_a     3.79176
_cell_length_b     9.61680
_cell_length_c     10.09919
_cell_angle_alpha  58.74095
_cell_angle_beta   89.99838
_cell_angle_gamma  89.99973
_cell_volume       314.80208
_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 0.69232 0.35993 0.03922 1.00000
  Pm2 Pm 0.69226 0.60126 0.40053 1.00000
  Pm3 Pm 0.69229 0.65969 0.68951 1.00000
  Pm4 Pm 0.69230 0.01587 0.64087 1.00000
  Pm5 Pm 0.19234 0.97134 0.34969 1.00000
  Pm6 Pm 0.19231 0.33611 0.34418 1.00000
  Pm7 Pm 0.19232 0.26965 0.75074 1.00000
  Pm8 Pm 0.19230 0.72902 0.00638 1.00000
  H1 H 0.19226 0.00290 0.79215 1.00000
  H2 H 0.19231 0.46346 0.07987 1.00000
  H3 H 0.19223 0.45028 0.49487 1.00000
  H4 H 0.69239 0.14798 0.35381 1.00000
  I1 I 0.69236 0.99250 0.05819 1.00000
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