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Pm3Sm2Y3

Alexandria ALEX

Alex-ID: agm009933879 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pm3Sm2Y3
Alex-ID
agm009933879
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
267.19
ų
Cell a
5.1032
Å
Cell b
5.1239
Å
Cell c
10.2184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm2Y3
Pm
3.00 · 37.5%
Sm
2.00 · 25.0%
Y
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-42.9318
eV
Raw total energy
-42.9318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.9762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2024-05-17 05:51:28.032871

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: agm009933879).

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 agm009933879
data_agm009933879
_cell_length_a     5.10316
_cell_length_b     5.12387
_cell_length_c     10.21845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.19155
_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
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.75057 1.00000
  Sm2 Sm 0.00000 0.00000 0.24943 1.00000
  Y1 Y 0.50000 0.50000 0.75079 1.00000
  Y2 Y 0.50000 0.50000 0.24921 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
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