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Pm2Sm2Y5

Alexandria ALEX

Alex-ID: agm010017586 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm2Sm2Y5
Alex-ID
agm010017586
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.02
ų
Cell a
6.2404
Å
Cell b
6.2404
Å
Cell c
14.8229
Å
α angle
69.53
°
β angle
69.53
°
γ angle
33.55
°

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
0.0249
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-51.1163
eV
Raw total energy
-51.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

Pm2SmY6 Pm3SmY4 Sm2Y

Computed at

2024-05-17 07:28:48.841167

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: agm010017586).

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 agm010017586
data_agm010017586
_cell_length_a     6.24044
_cell_length_b     6.24044
_cell_length_c     14.82292
_cell_angle_alpha  69.53288
_cell_angle_beta   69.53288
_cell_angle_gamma  33.55450
_cell_volume       297.02356
_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 0.44438 0.44438 0.22190 1.00000
  Pm2 Pm 0.55562 0.55562 0.77810 1.00000
  Sm1 Sm 0.66692 0.66692 0.33315 1.00000
  Sm2 Sm 0.33308 0.33308 0.66685 1.00000
  Y1 Y 0.77793 0.77793 0.88944 1.00000
  Y2 Y 0.22207 0.22207 0.11056 1.00000
  Y3 Y 0.88882 0.88882 0.44462 1.00000
  Y4 Y 0.11118 0.11118 0.55538 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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