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Pm3(Y2Sc)2

Alexandria ALEX

Alex-ID: agm003336732 · Space group: C2/c (#15)

Basic Information

Formula
Pm3(Y2Sc)2
Alex-ID
agm003336732
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
577.21
ų
Cell a
6.1816
Å
Cell b
9.7218
Å
Cell c
9.7218
Å
α angle
81.65
°
β angle
87.66
°
γ angle
87.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Y2Sc)2
Pm
6.00 · 33.3%
Y
8.00 · 44.4%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
0.1565
eV/atom
Corrected total energy
-102.7176
eV
Raw total energy
-102.7176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
33.3731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_302_spg15

Decomposition

Pm5Y PmY2 Sc

Computed at

2022-02-02 12:13:53.908290

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: agm003336732).

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 agm003336732
data_agm003336732
_cell_length_a     6.18158
_cell_length_b     9.72180
_cell_length_c     9.72180
_cell_angle_alpha  81.65294
_cell_angle_beta   87.66482
_cell_angle_gamma  87.66482
_cell_volume       577.21391
_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 0.90207 0.87611 0.31536 1.00000
  Pm2 Pm 0.59793 0.68464 0.12389 1.00000
  Pm3 Pm 0.09793 0.12389 0.68464 1.00000
  Pm4 Pm 0.40207 0.31536 0.87611 1.00000
  Pm5 Pm 0.25000 0.55648 0.44352 1.00000
  Pm6 Pm 0.75000 0.44352 0.55648 1.00000
  Y1 Y 0.43054 0.02566 0.16514 1.00000
  Y2 Y 0.06946 0.83486 0.97434 1.00000
  Y3 Y 0.56946 0.97434 0.83486 1.00000
  Y4 Y 0.93054 0.16514 0.02566 1.00000
  Y5 Y 0.11539 0.21769 0.35108 1.00000
  Y6 Y 0.38461 0.64892 0.78231 1.00000
  Y7 Y 0.88461 0.78231 0.64892 1.00000
  Y8 Y 0.61539 0.35108 0.21769 1.00000
  Sc1 Sc 0.63389 0.11783 0.50064 1.00000
  Sc2 Sc 0.86611 0.49936 0.88217 1.00000
  Sc3 Sc 0.36611 0.88217 0.49936 1.00000
  Sc4 Sc 0.13389 0.50064 0.11783 1.00000
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