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Pm2HI3

Alexandria ALEX

Alex-ID: agm003428697 · Space group: C2/m (#12)

Basic Information

Formula
Pm2HI3
Alex-ID
agm003428697
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.67
ų
Cell a
4.1005
Å
Cell b
9.9534
Å
Cell c
11.0664
Å
α angle
71.52
°
β angle
79.32
°
γ angle
78.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HI3
Pm
4.00 · 33.3%
H
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-1.1144
eV/atom
Corrected total energy
-48.1557
eV
Raw total energy
-48.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
4.8246
Total magnetisation
1.8400
μB

Additional Information

Prototype ID

AB2C3_82_spg12

Decomposition

PmHI PmI2

Computed at

2022-02-13 08:22:32.997189

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: agm003428697).

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 agm003428697
data_agm003428697
_cell_length_a     4.10055
_cell_length_b     9.95343
_cell_length_c     11.06642
_cell_angle_alpha  71.51904
_cell_angle_beta   79.32313
_cell_angle_gamma  78.11273
_cell_volume       415.67359
_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 0.86550 0.48018 0.78882 1.00000
  Pm2 Pm 0.13450 0.51982 0.21118 1.00000
  Pm3 Pm 0.56930 0.32318 0.53822 1.00000
  Pm4 Pm 0.43070 0.67682 0.46178 1.00000
  H1 H 0.42365 0.49040 0.66231 1.00000
  H2 H 0.57635 0.50960 0.33769 1.00000
  I1 I 0.03789 0.16678 0.75745 1.00000
  I2 I 0.96211 0.83322 0.24255 1.00000
  I3 I 0.66528 0.67952 0.98992 1.00000
  I4 I 0.33472 0.32048 0.01008 1.00000
  I5 I 0.78616 0.80701 0.62067 1.00000
  I6 I 0.21384 0.19299 0.37933 1.00000
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