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PmY5Sc

Alexandria ALEX

Alex-ID: agm005756046 · Space group: C2/c (#15)

Basic Information

Formula
PmY5Sc
Alex-ID
agm005756046
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
448.89
ų
Cell a
6.6082
Å
Cell b
6.1883
Å
Cell c
13.0242
Å
α angle
93.88
°
β angle
90.00
°
γ angle
122.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY5Sc
Pm
2.00 · 14.3%
Y
10.00 · 71.4%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
0.2081
eV/atom
Corrected total energy
-83.8817
eV
Raw total energy
-83.8817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_360_spg15

Decomposition

Pm2Y7 PmY8 Sc

Computed at

2023-07-15 03:20:02.115958

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: agm005756046).

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 agm005756046
data_agm005756046
_cell_length_a     6.60820
_cell_length_b     6.18834
_cell_length_c     13.02422
_cell_angle_alpha  93.88226
_cell_angle_beta   90.00001
_cell_angle_gamma  122.27088
_cell_volume       448.89281
_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 0.73628 1.00000 0.25000 1.00000
  Pm2 Pm 0.26372 0.00000 0.75000 1.00000
  Y1 Y 0.21339 0.50759 0.15796 1.00000
  Y2 Y 0.70322 0.33279 0.57747 1.00000
  Y3 Y 0.29420 0.50758 0.65796 1.00000
  Y4 Y 0.19900 1.00000 0.25000 1.00000
  Y5 Y 0.37043 0.66721 0.92253 1.00000
  Y6 Y 0.62957 0.33279 0.07747 1.00000
  Y7 Y 0.80100 0.00000 0.75000 1.00000
  Y8 Y 0.70580 0.49242 0.34204 1.00000
  Y9 Y 0.29678 0.66721 0.42253 1.00000
  Y10 Y 0.78661 0.49241 0.84204 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
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