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PmY3Sc2

Alexandria ALEX

Alex-ID: agm005691875 · Space group: Cmcm (#63)

Basic Information

Formula
PmY3Sc2
Alex-ID
agm005691875
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
385.20
ų
Cell a
5.4774
Å
Cell b
8.7014
Å
Cell c
8.7014
Å
α angle
111.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY3Sc2
Pm
2.00 · 16.7%
Y
6.00 · 50.0%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2991
eV/atom
Formation energy
0.2933
eV/atom
Corrected total energy
-70.0857
eV
Raw total energy
-70.0857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
23.0847
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_1045_spg63

Decomposition

Pm2Y7 PmY2 Sc

Computed at

2023-08-29 21:28:30.812621

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: agm005691875).

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 agm005691875
data_agm005691875
_cell_length_a     5.47742
_cell_length_b     8.70143
_cell_length_c     8.70143
_cell_angle_alpha  111.74823
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.20280
_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 0.99302 0.72598 0.72598 1.00000
  Pm2 Pm 0.49302 0.27402 0.27402 1.00000
  Y1 Y 0.99298 0.88953 0.37043 1.00000
  Y2 Y 0.49298 0.62957 0.11047 1.00000
  Y3 Y 0.99298 0.37043 0.88953 1.00000
  Y4 Y 0.49298 0.11047 0.62957 1.00000
  Y5 Y 0.49303 0.90315 0.90315 1.00000
  Y6 Y 0.99303 0.09685 0.09685 1.00000
  Sc1 Sc 0.49300 0.69832 0.48632 1.00000
  Sc2 Sc 0.99300 0.51368 0.30168 1.00000
  Sc3 Sc 0.49300 0.48632 0.69832 1.00000
  Sc4 Sc 0.99300 0.30168 0.51368 1.00000
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