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Pm3H9I2

Alexandria ALEX

Alex-ID: agm006201006 · Space group: C2/m (#12)

Basic Information

Formula
Pm3H9I2
Alex-ID
agm006201006
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.50
ų
Cell a
10.1657
Å
Cell b
4.1500
Å
Cell c
6.0818
Å
α angle
89.99
°
β angle
56.16
°
γ angle
101.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3H9I2
I
2.00 · 14.3%
Pm
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4056
eV/atom
Formation energy
-0.3408
eV/atom
Corrected total energy
-51.2806
eV
Raw total energy
-51.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
3.1325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_541_spg12

Decomposition

PmH2I PmH7I2 PmH3

Computed at

2024-02-02 00:33:48

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: agm006201006).

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 agm006201006
data_agm006201006
_cell_length_a     10.16572
_cell_length_b     4.14997
_cell_length_c     6.08184
_cell_angle_alpha  89.99276
_cell_angle_beta   56.15807
_cell_angle_gamma  101.84096
_cell_volume       206.49705
_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
  I1 I 0.32125 0.66093 0.63555 1.00000
  I2 I 0.67875 0.33907 0.36444 1.00000
  Pm1 Pm 0.21567 0.60866 0.24120 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.78433 0.39134 0.75880 1.00000
  H1 H 0.97117 0.73361 0.37251 1.00000
  H2 H 0.97151 0.23857 0.37154 1.00000
  H3 H 0.50000 1.00000 0.00000 1.00000
  H4 H 0.02849 0.76144 0.62846 1.00000
  H5 H 0.79731 0.89791 0.89655 1.00000
  H6 H 0.20269 0.10209 0.10345 1.00000
  H7 H 0.02883 0.26639 0.62749 1.00000
  H8 H 0.00000 0.50000 0.99999 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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