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Pm2Y3Sc4

Alexandria ALEX

Alex-ID: agm003336733 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Y3Sc4
Alex-ID
agm003336733
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
525.02
ų
Cell a
5.8466
Å
Cell b
10.8977
Å
Cell c
10.8977
Å
α angle
62.14
°
β angle
63.66
°
γ angle
63.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y3Sc4
Pm
4.00 · 22.2%
Y
6.00 · 33.3%
Sc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
0.1120
eV/atom
Corrected total energy
-106.4177
eV
Raw total energy
-106.4177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1766
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

A2B3C4_573_spg15

Decomposition

Pm5Y PmY2 Sc

Computed at

2022-01-30 03:52:17.013347

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: agm003336733).

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 agm003336733
data_agm003336733
_cell_length_a     5.84655
_cell_length_b     10.89766
_cell_length_c     10.89766
_cell_angle_alpha  62.13520
_cell_angle_beta   63.65531
_cell_angle_gamma  63.65531
_cell_volume       525.02305
_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 0.44513 0.23755 0.50960 1.00000
  Pm2 Pm 0.05487 0.49040 0.76245 1.00000
  Pm3 Pm 0.55487 0.76245 0.49040 1.00000
  Pm4 Pm 0.94513 0.50960 0.23755 1.00000
  Y1 Y 0.79109 0.05537 0.26594 1.00000
  Y2 Y 0.70891 0.73406 0.94463 1.00000
  Y3 Y 0.20891 0.94463 0.73406 1.00000
  Y4 Y 0.29109 0.26594 0.05537 1.00000
  Y5 Y 0.25000 0.61603 0.38397 1.00000
  Y6 Y 0.75000 0.38397 0.61603 1.00000
  Sc1 Sc 0.43744 0.91776 0.17448 1.00000
  Sc2 Sc 0.06256 0.82552 0.08224 1.00000
  Sc3 Sc 0.56256 0.08224 0.82552 1.00000
  Sc4 Sc 0.93744 0.17448 0.91776 1.00000
  Sc5 Sc 0.11213 0.13281 0.40938 1.00000
  Sc6 Sc 0.38787 0.59062 0.86719 1.00000
  Sc7 Sc 0.88787 0.86719 0.59062 1.00000
  Sc8 Sc 0.61213 0.40938 0.13281 1.00000
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