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PmSmDyY

Alexandria ALEX

Alex-ID: agm005178766 · Space group: I-4m2 (#119)

Basic Information

Formula
PmSmDyY
Alex-ID
agm005178766
Elements
4
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
131.82
ų
Cell a
5.0990
Å
Cell b
5.0956
Å
Cell c
6.2233
Å
α angle
114.17
°
β angle
114.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmDyY
Pm
1.00 · 25.0%
Sm
1.00 · 25.0%
Dy
1.00 · 25.0%
Y
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-20.4683
eV
Raw total energy
-20.4683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.6628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_59_spg119

Decomposition

Pm3SmDy4 Pm2SmY6 PmSm3Dy4 Pm3Sm2Dy

Computed at

2022-07-11 15:38:30.898668

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: agm005178766).

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 agm005178766
data_agm005178766
_cell_length_a     5.09897
_cell_length_b     5.09562
_cell_length_c     6.22329
_cell_angle_alpha  114.16710
_cell_angle_beta   114.18401
_cell_angle_gamma  90.00000
_cell_volume       131.81614
_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 0.94541 0.94541 0.89083 1.00000
  Sm1 Sm 0.19565 0.69565 0.39129 1.00000
  Dy1 Dy 0.69553 0.19553 0.39107 1.00000
  Y1 Y 0.44561 0.44561 0.89121 1.00000
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