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PmSmSn2

Alexandria ALEX

Alex-ID: agm070069705 · Space group: Cmcm (#63)

Basic Information

Formula
PmSmSn2
Alex-ID
agm070069705
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
235.41
ų
Cell a
7.4608
Å
Cell b
7.4608
Å
Cell c
7.1315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmSn2
Pm
2.00 · 25.0%
Sm
2.00 · 25.0%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.7626
eV/atom
Corrected total energy
-41.0607
eV
Raw total energy
-41.0607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.6469
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_77_spg63

Decomposition

PmSmSn2

Computed at

2024-12-20 14:18:13

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: agm070069705).

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 agm070069705
data_agm070069705
_cell_length_a     7.46077
_cell_length_b     7.46077
_cell_length_c     7.13149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.62677
_cell_volume       235.41476
_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 0.04415 0.95585 0.75000 1.00000
  Pm2 Pm 0.95585 0.04415 0.25000 1.00000
  Sm1 Sm 0.77689 0.22311 0.75000 1.00000
  Sm2 Sm 0.22311 0.77689 0.25000 1.00000
  Sn1 Sn 0.60643 0.39357 0.45918 1.00000
  Sn2 Sn 0.39357 0.60643 0.54082 1.00000
  Sn3 Sn 0.39357 0.60643 0.95918 1.00000
  Sn4 Sn 0.60643 0.39357 0.04082 1.00000
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