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Pm2Sm2Y5

Alexandria ALEX

Alex-ID: agm010054496 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm2Sm2Y5
Alex-ID
agm010054496
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.19
ų
Cell a
6.2322
Å
Cell b
6.2322
Å
Cell c
10.7894
Å
α angle
73.43
°
β angle
73.43
°
γ angle
48.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm2Y5
Pm
2.00 · 22.2%
Sm
2.00 · 22.2%
Y
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-51.1076
eV
Raw total energy
-51.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Pm2SmY6 Pm3SmY4 Sm2Y

Computed at

2024-05-10 21:03:21.098948

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: agm010054496).

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 agm010054496
data_agm010054496
_cell_length_a     6.23217
_cell_length_b     6.23217
_cell_length_c     10.78938
_cell_angle_alpha  73.42687
_cell_angle_beta   73.42687
_cell_angle_gamma  48.29555
_cell_volume       297.18544
_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 0.99941 0.99941 0.33252 1.00000
  Pm2 Pm 0.00059 0.00059 0.66748 1.00000
  Sm1 Sm 0.33329 0.33329 0.22190 1.00000
  Sm2 Sm 0.66671 0.66671 0.77810 1.00000
  Y1 Y 0.33280 0.33280 0.88918 1.00000
  Y2 Y 0.66720 0.66720 0.11082 1.00000
  Y3 Y 0.66665 0.66665 0.44428 1.00000
  Y4 Y 0.33335 0.33335 0.55572 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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