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Pm(Sm3Y2)2

Alexandria ALEX

Alex-ID: agm003662891 · Space group: I-42m (#121)

Basic Information

Formula
Pm(Sm3Y2)2
Alex-ID
agm003662891
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
383.92
ų
Cell a
6.6915
Å
Cell b
6.6915
Å
Cell c
9.7930
Å
α angle
109.98
°
β angle
109.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Sm3Y2)2
Pm
1.00 · 9.1%
Sm
6.00 · 54.5%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3265
eV/atom
Formation energy
0.3212
eV/atom
Corrected total energy
-55.4113
eV
Raw total energy
-55.4113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Pm3SmY4 Sm2Y PmSm2

Computed at

2022-04-08 13:57:56.030297

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: agm003662891).

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 agm003662891
data_agm003662891
_cell_length_a     6.69152
_cell_length_b     6.69152
_cell_length_c     9.79304
_cell_angle_alpha  109.97723
_cell_angle_beta   109.97723
_cell_angle_gamma  90.00000
_cell_volume       383.91811
_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 0.50000 0.00000 1.00000
  Sm1 Sm 0.86241 0.48669 0.34910 1.00000
  Sm2 Sm 0.48669 0.86241 0.34910 1.00000
  Sm3 Sm 0.51331 0.51331 0.65090 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Sm5 Sm 0.13759 0.13759 0.65090 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.05084 0.69318 0.74402 1.00000
  Y2 Y 0.94916 0.94916 0.25598 1.00000
  Y3 Y 0.69318 0.05084 0.74402 1.00000
  Y4 Y 0.30682 0.30682 0.25598 1.00000
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