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Pm4I5Br2

Alexandria ALEX

Alex-ID: agm005680117 · Space group: C2/m (#12)

Basic Information

Formula
Pm4I5Br2
Alex-ID
agm005680117
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.32
ų
Cell a
4.0073
Å
Cell b
11.6228
Å
Cell c
10.3527
Å
α angle
97.98
°
β angle
101.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4I5Br2
Pm
4.00 · 36.4%
I
5.00 · 45.5%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1836
eV/atom
Formation energy
-1.1757
eV/atom
Corrected total energy
-43.0318
eV
Raw total energy
-43.0318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.6723
Total magnetisation
-0.0837
μB

Additional Information

Prototype ID

A2B4C5_689_spg12

Decomposition

PmI2 Pm PmBr2

Computed at

2023-06-21 11:15:02.717356

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: agm005680117).

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 agm005680117
data_agm005680117
_cell_length_a     4.00732
_cell_length_b     11.62283
_cell_length_c     10.35265
_cell_angle_alpha  97.97673
_cell_angle_beta   101.15959
_cell_angle_gamma  89.99996
_cell_volume       468.31547
_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 0.32246 0.48155 0.64491 1.00000
  Pm2 Pm 0.03067 0.21613 0.06134 1.00000
  Pm3 Pm 0.67754 0.51845 0.35509 1.00000
  Pm4 Pm 0.96933 0.78387 0.93866 1.00000
  I1 I 0.87797 0.28874 0.75593 1.00000
  I2 I 0.12203 0.71126 0.24407 1.00000
  I3 I 0.81178 0.70945 0.62357 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.18822 0.29055 0.37643 1.00000
  Br1 Br 0.45834 0.60338 0.91667 1.00000
  Br2 Br 0.54166 0.39662 0.08333 1.00000
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