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Pm3Sm3Y8

Alexandria ALEX

Alex-ID: agm005690290 · Space group: Immm (#71)

Basic Information

Formula
Pm3Sm3Y8
Alex-ID
agm005690290
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.49
ų
Cell a
5.7173
Å
Cell b
9.7772
Å
Cell c
9.7772
Å
α angle
102.59
°
β angle
73.00
°
γ angle
73.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm3Y8
Pm
3.00 · 21.4%
Sm
3.00 · 21.4%
Y
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
0.1148
eV/atom
Corrected total energy
-78.5195
eV
Raw total energy
-78.5194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
23.3277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Pm2SmY6 Pm3SmY4 Sm2Y

Computed at

2023-06-29 11:49:41.386596

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: agm005690290).

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 agm005690290
data_agm005690290
_cell_length_a     5.71734
_cell_length_b     9.77723
_cell_length_c     9.77723
_cell_angle_alpha  102.59357
_cell_angle_beta   72.99931
_cell_angle_gamma  72.99931
_cell_volume       471.49017
_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 0.00000 1.00000
  Pm2 Pm 0.00000 0.81576 0.18424 1.00000
  Pm3 Pm 1.00000 0.18424 0.81576 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.80101 0.19900 0.19900 1.00000
  Sm3 Sm 0.19899 0.80100 0.80100 1.00000
  Y1 Y 0.66028 0.11930 0.56014 1.00000
  Y2 Y 0.33972 0.88070 0.43986 1.00000
  Y3 Y 0.66028 0.56014 0.11930 1.00000
  Y4 Y 0.33972 0.43986 0.88070 1.00000
  Y5 Y 0.84027 0.76247 0.55699 1.00000
  Y6 Y 0.15973 0.23753 0.44301 1.00000
  Y7 Y 0.84027 0.55699 0.76247 1.00000
  Y8 Y 0.15973 0.44301 0.23753 1.00000
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