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Pm4SmY4

Alexandria ALEX

Alex-ID: agm033259259 · Space group: C2/m (#12)

Basic Information

Formula
Pm4SmY4
Alex-ID
agm033259259
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.59
ų
Cell a
9.6359
Å
Cell b
9.6359
Å
Cell c
9.6848
Å
α angle
64.81
°
β angle
115.19
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SmY4
Pm
4.00 · 44.4%
Sm
1.00 · 11.1%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.0050
eV/atom
Corrected total energy
-49.6233
eV
Raw total energy
-49.6233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_435_spg12

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2025-01-19 12:36:24

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: agm033259259).

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 agm033259259
data_agm033259259
_cell_length_a     9.63585
_cell_length_b     9.63585
_cell_length_c     9.68480
_cell_angle_alpha  64.80720
_cell_angle_beta   115.19280
_cell_angle_gamma  158.22695
_cell_volume       300.58746
_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 0.85177 0.14823 0.83479 1.00000
  Pm2 Pm 0.14823 0.85177 0.16521 1.00000
  Pm3 Pm 0.33392 0.66608 0.49973 1.00000
  Pm4 Pm 0.66608 0.33392 0.50027 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.81501 0.18499 0.16531 1.00000
  Y2 Y 0.18499 0.81501 0.83469 1.00000
  Y3 Y 0.51895 0.48105 0.83325 1.00000
  Y4 Y 0.48105 0.51895 0.16675 1.00000
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