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Sm(PaI4)2

Alexandria ALEX

Alex-ID: agm003525504 · Space group: C2/m (#12)

Basic Information

Formula
Sm(PaI4)2
Alex-ID
agm003525504
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
601.68
ų
Cell a
6.3741
Å
Cell b
9.8329
Å
Cell c
9.8329
Å
α angle
77.52
°
β angle
90.51
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(PaI4)2
Sm
1.00 · 9.1%
Pa
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
-0.7991
eV/atom
Corrected total energy
-44.9117
eV
Raw total energy
-44.9117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
12.0076
Total magnetisation
2.9832
μB

Additional Information

Prototype ID

AB2C8_431_spg12

Decomposition

PaI3 SmI3 Pa

Computed at

2022-03-15 10:04:20.835522

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: agm003525504).

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 agm003525504
data_agm003525504
_cell_length_a     6.37411
_cell_length_b     9.83291
_cell_length_c     9.83291
_cell_angle_alpha  77.51817
_cell_angle_beta   90.51116
_cell_angle_gamma  90.51116
_cell_volume       601.68212
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.72520 0.80543 0.80543 1.00000
  Pa2 Pa 0.27480 0.19457 0.19457 1.00000
  I1 I 0.24821 0.28626 0.88331 1.00000
  I2 I 0.75179 0.11669 0.71374 1.00000
  I3 I 0.22942 0.81432 0.81432 1.00000
  I4 I 0.77058 0.18568 0.18568 1.00000
  I5 I 0.24821 0.88331 0.28626 1.00000
  I6 I 0.75179 0.71374 0.11669 1.00000
  I7 I 0.74756 0.61342 0.61342 1.00000
  I8 I 0.25244 0.38658 0.38658 1.00000
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