Navigation

HEAS Data Platform · Materials Science Database

Pm3SmY4

Alexandria ALEX

Alex-ID: agm050600876 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Pm3SmY4
Alex-ID
agm050600876
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
530.86
ų
Cell a
6.2719
Å
Cell b
7.2462
Å
Cell c
11.6807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SmY4
Pm
6.00 · 37.5%
Sm
2.00 · 12.5%
Y
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-89.6199
eV
Raw total energy
-89.6199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
20.9818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_359_spg31

Decomposition

Pm3SmY4

Computed at

2025-03-13 03:02:20

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: agm050600876).

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 agm050600876
data_agm050600876
_cell_length_a     6.27186
_cell_length_b     7.24623
_cell_length_c     11.68070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.85678
_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 0.66779 0.31026 0.50000 1.00000
  Pm2 Pm 0.99988 0.81127 0.25077 1.00000
  Pm3 Pm 0.00012 0.31127 0.24923 1.00000
  Pm4 Pm 0.33221 0.81026 0.00000 1.00000
  Pm5 Pm 0.00012 0.31127 0.75077 1.00000
  Pm6 Pm 0.99988 0.81127 0.74923 1.00000
  Sm1 Sm 0.16640 0.06060 0.50000 1.00000
  Sm2 Sm 0.83360 0.56060 0.00000 1.00000
  Y1 Y 0.66836 0.80928 0.50000 1.00000
  Y2 Y 0.16731 0.56168 0.50000 1.00000
  Y3 Y 0.49919 0.06009 0.24990 1.00000
  Y4 Y 0.50081 0.56009 0.25010 1.00000
  Y5 Y 0.83269 0.06168 0.00000 1.00000
  Y6 Y 0.33164 0.30928 0.00000 1.00000
  Y7 Y 0.50081 0.56009 0.74990 1.00000
  Y8 Y 0.49919 0.06009 0.75010 1.00000
Get direct link