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Pm5(Sm6In)2

Alexandria ALEX

Alex-ID: agm003371872 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(Sm6In)2
Alex-ID
agm003371872
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
629.21
ų
Cell a
9.3947
Å
Cell b
12.2385
Å
Cell c
8.5872
Å
α angle
131.93
°
β angle
90.00
°
γ angle
112.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Sm6In)2
Pm
5.00 · 26.3%
Sm
12.00 · 63.2%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.0114
eV/atom
Corrected total energy
-86.1920
eV
Raw total energy
-86.1920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8055
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Pm5SmIn2 Sm

Computed at

2022-02-06 22:52:41.220403

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: agm003371872).

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 agm003371872
data_agm003371872
_cell_length_a     9.39472
_cell_length_b     12.23849
_cell_length_c     8.58721
_cell_angle_alpha  131.93187
_cell_angle_beta   90.00000
_cell_angle_gamma  112.57041
_cell_volume       629.21094
_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 0.30894 0.61788 0.62973 1.00000
  Pm2 Pm 0.23233 0.46466 0.88466 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.76767 0.53534 0.11534 1.00000
  Pm5 Pm 0.69106 0.38212 0.37027 1.00000
  Sm1 Sm 0.07898 0.15796 0.27394 1.00000
  Sm2 Sm 0.03921 0.70879 0.94457 1.00000
  Sm3 Sm 0.66958 0.70879 0.94457 1.00000
  Sm4 Sm 0.18070 0.74905 0.41782 1.00000
  Sm5 Sm 0.56835 0.74905 0.41782 1.00000
  Sm6 Sm 0.55511 0.11023 0.78575 1.00000
  Sm7 Sm 0.44489 0.88977 0.21425 1.00000
  Sm8 Sm 0.81930 0.25095 0.58218 1.00000
  Sm9 Sm 0.43165 0.25095 0.58218 1.00000
  Sm10 Sm 0.96079 0.29121 0.05543 1.00000
  Sm11 Sm 0.33042 0.29121 0.05543 1.00000
  Sm12 Sm 0.92102 0.84204 0.72606 1.00000
  In1 In 0.67719 1.00000 0.00000 1.00000
  In2 In 0.32281 0.00000 1.00000 1.00000
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