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PmSmI5

Alexandria ALEX

Alex-ID: agm005799652 · Space group: P2_1/m (#11)

Basic Information

Formula
PmSmI5
Alex-ID
agm005799652
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
599.18
ų
Cell a
4.2769
Å
Cell b
9.4108
Å
Cell c
14.9563
Å
α angle
95.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmI5
Pm
2.00 · 14.3%
Sm
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.3631
eV/atom
Corrected total energy
-53.5326
eV
Raw total energy
-53.5326
eV

Electronic Structure

Indirect band gap
0.1018
eV
Direct band gap
0.3652
eV
DOS at Fermi level
3.7476
Total magnetisation
1.9658
μB

Additional Information

Prototype ID

ABC5_50_spg11

Decomposition

SmI3 PmI2

Computed at

2023-07-14 06:31:57.081431

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: agm005799652).

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 agm005799652
data_agm005799652
_cell_length_a     4.27690
_cell_length_b     9.41081
_cell_length_c     14.95634
_cell_angle_alpha  95.53034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       599.17776
_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 0.75000 0.10574 0.14972 1.00000
  Pm2 Pm 0.25000 0.89426 0.85028 1.00000
  Sm1 Sm 0.25000 0.41259 0.34231 1.00000
  Sm2 Sm 0.75000 0.58741 0.65769 1.00000
  I1 I 0.25000 0.06943 0.30569 1.00000
  I2 I 0.75000 0.13142 0.92908 1.00000
  I3 I 0.75000 0.32161 0.48283 1.00000
  I4 I 0.25000 0.34931 0.12672 1.00000
  I5 I 0.25000 0.36921 0.71091 1.00000
  I6 I 0.75000 0.63079 0.28909 1.00000
  I7 I 0.75000 0.65069 0.87328 1.00000
  I8 I 0.25000 0.67839 0.51717 1.00000
  I9 I 0.25000 0.86858 0.07092 1.00000
  I10 I 0.75000 0.93057 0.69431 1.00000
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