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Pm4Y5Sc2

Alexandria ALEX

Alex-ID: agm003359637 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Y5Sc2
Alex-ID
agm003359637
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.63
ų
Cell a
3.5132
Å
Cell b
8.5450
Å
Cell c
14.0983
Å
α angle
122.10
°
β angle
97.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Y5Sc2
Pm
4.00 · 36.4%
Y
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-62.7388
eV
Raw total energy
-62.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8180
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Pm5Y PmY2 Sc

Computed at

2022-02-05 14:34:55.671642

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: agm003359637).

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 agm003359637
data_agm003359637
_cell_length_a     3.51322
_cell_length_b     8.54498
_cell_length_c     14.09830
_cell_angle_alpha  122.10208
_cell_angle_beta   97.15750
_cell_angle_gamma  90.00000
_cell_volume       354.62551
_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 0.72377 0.62264 0.44753 1.00000
  Pm2 Pm 0.03804 0.72843 0.07609 1.00000
  Pm3 Pm 0.27623 0.37736 0.55247 1.00000
  Pm4 Pm 0.96196 0.27157 0.92391 1.00000
  Y1 Y 0.18229 0.89010 0.36457 1.00000
  Y2 Y 0.81771 0.10990 0.63543 1.00000
  Y3 Y 0.12934 0.21850 0.25867 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.87066 0.78150 0.74133 1.00000
  Sc1 Sc 0.58784 0.47881 0.17568 1.00000
  Sc2 Sc 0.41216 0.52119 0.82432 1.00000
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