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Pm2I5F

Alexandria ALEX

Alex-ID: agm005996620 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2I5F
Alex-ID
agm005996620
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
675.88
ų
Cell a
3.8541
Å
Cell b
8.2626
Å
Cell c
21.8262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2I5F
Pm
4.00 · 25.0%
I
10.00 · 62.5%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2951
eV/atom
Formation energy
-1.6328
eV/atom
Corrected total energy
-63.4694
eV
Raw total energy
-63.4694
eV

Electronic Structure

Indirect band gap
0.9978
eV
Direct band gap
1.0339
eV
DOS at Fermi level
-0.0262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

PmI3 PmF3

Computed at

2023-08-25 01:07:09

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: agm005996620).

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 agm005996620
data_agm005996620
_cell_length_a     3.85409
_cell_length_b     8.26256
_cell_length_c     21.82619
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00002
_cell_angle_gamma  103.48707
_cell_volume       675.87966
_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 0.75521 0.51042 0.33746 1.00000
  Pm2 Pm 0.75521 0.51042 0.16254 1.00000
  Pm3 Pm 0.24479 0.48958 0.66254 1.00000
  Pm4 Pm 0.24479 0.48958 0.83746 1.00000
  I1 I 0.88778 0.77557 0.87634 1.00000
  I2 I 0.88778 0.77557 0.62366 1.00000
  I3 I 0.34543 0.69085 0.42673 1.00000
  I4 I 0.34543 0.69085 0.07327 1.00000
  I5 I 0.39530 0.79061 0.25000 1.00000
  I6 I 0.60470 0.20939 0.75000 1.00000
  I7 I 0.65457 0.30915 0.57327 1.00000
  I8 I 0.65457 0.30915 0.92673 1.00000
  I9 I 0.11222 0.22443 0.12366 1.00000
  I10 I 0.11222 0.22443 0.37634 1.00000
  F1 F 0.78431 0.56863 0.75000 1.00000
  F2 F 0.21569 0.43137 0.25000 1.00000
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