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Pm3Sm5

Alexandria ALEX

Alex-ID: agm009372907 · Space group: Immm (#71)

Basic Information

Formula
Pm3Sm5
Alex-ID
agm009372907
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.11
ų
Cell a
10.9013
Å
Cell b
10.9013
Å
Cell c
10.9013
Å
α angle
152.72
°
β angle
152.67
°
γ angle
39.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm5
Pm
3.00 · 37.5%
Sm
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-37.7473
eV
Raw total energy
-37.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.7658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

PmSm2 Pm

Computed at

2024-05-05 06:10:53.860358

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: agm009372907).

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 agm009372907
data_agm009372907
_cell_length_a     10.90132
_cell_length_b     10.90132
_cell_length_c     10.90132
_cell_angle_alpha  152.72320
_cell_angle_beta   152.66925
_cell_angle_gamma  38.99746
_cell_volume       272.11485
_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 0.87496 0.87496 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.12504 0.12504 0.00000 1.00000
  Sm1 Sm 0.37472 0.37472 0.00000 1.00000
  Sm2 Sm 0.62528 0.62528 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Sm4 Sm 0.74992 0.24992 0.50000 1.00000
  Sm5 Sm 0.25008 0.75008 0.50000 1.00000
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