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PmSm5

Alexandria ALEX

Alex-ID: agm090136201 · Space group: P2/m (#10)

Basic Information

Formula
PmSm5
Alex-ID
agm090136201
Elements
2
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
203.47
ų
Cell a
6.2899
Å
Cell b
3.6317
Å
Cell c
8.9073
Å
α angle
90.00
°
β angle
90.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm5
Pm
1.00 · 16.7%
Sm
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-28.2619
eV
Raw total energy
-28.2619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.5230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_203_spg10

Decomposition

PmSm2 Sm

Computed at

2025-04-14 12:24:27

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: agm090136201).

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 agm090136201
data_agm090136201
_cell_length_a     6.28993
_cell_length_b     3.63165
_cell_length_c     8.90730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.08698
_cell_angle_gamma  90.00000
_cell_volume       203.46775
_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 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.33338 0.50000 0.16642 1.00000
  Sm2 Sm 0.66662 0.50000 0.83358 1.00000
  Sm3 Sm 0.16653 0.00000 0.83367 1.00000
  Sm4 Sm 0.83347 0.00000 0.16633 1.00000
  Sm5 Sm 0.00000 0.50000 0.50000 1.00000
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