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Pm3Sm8

Alexandria ALEX

Alex-ID: agm009014038 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Sm8
Alex-ID
agm009014038
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.34
ų
Cell a
6.2927
Å
Cell b
6.2927
Å
Cell c
17.0553
Å
α angle
89.93
°
β angle
89.93
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm8
Pm
3.00 · 27.3%
Sm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-51.8482
eV
Raw total energy
-51.8482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_302_spg12

Decomposition

PmSm2 Sm

Computed at

2024-05-15 08:31:16.016813

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: agm009014038).

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 agm009014038
data_agm009014038
_cell_length_a     6.29269
_cell_length_b     6.29269
_cell_length_c     17.05527
_cell_angle_alpha  89.93484
_cell_angle_beta   89.93484
_cell_angle_gamma  33.55959
_cell_volume       373.33758
_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 0.81836 0.81836 0.27299 1.00000
  Pm2 Pm 0.18164 0.18164 0.72701 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.54586 0.54586 0.18198 1.00000
  Sm2 Sm 0.63631 0.63631 0.54537 1.00000
  Sm3 Sm 0.36369 0.36369 0.45463 1.00000
  Sm4 Sm 0.45414 0.45414 0.81802 1.00000
  Sm5 Sm 0.27289 0.27289 0.09095 1.00000
  Sm6 Sm 0.72711 0.72711 0.90905 1.00000
  Sm7 Sm 0.90909 0.90909 0.63605 1.00000
  Sm8 Sm 0.09091 0.09091 0.36395 1.00000
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