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PmSmY

Alexandria ALEX

Alex-ID: agm017670087 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmSmY
Alex-ID
agm017670087
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.54
ų
Cell a
9.6946
Å
Cell b
9.6946
Å
Cell c
5.8487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmY
Pm
2.00 · 33.3%
Sm
2.00 · 33.3%
Y
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
0.0237
eV/atom
Corrected total energy
-31.7322
eV
Raw total energy
-31.7322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4706
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_434_spg12

Decomposition

Pm3SmY4 Sm2Y PmSm2

Computed at

2025-04-16 20:21:18

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: agm017670087).

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 agm017670087
data_agm017670087
_cell_length_a     9.69462
_cell_length_b     9.69462
_cell_length_c     5.84866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.26652
_cell_volume       203.54478
_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 0.11160 0.88840 0.75000 1.00000
  Pm2 Pm 0.88840 0.11160 0.25000 1.00000
  Sm1 Sm 0.44243 0.55757 0.75000 1.00000
  Sm2 Sm 0.55757 0.44243 0.25000 1.00000
  Y1 Y 0.22280 0.77720 0.25000 1.00000
  Y2 Y 0.77720 0.22280 0.75000 1.00000
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