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Pm6YSc3

Alexandria ALEX

Alex-ID: agm005997819 · Space group: R32 (#155)

Basic Information

Formula
Pm6YSc3
Alex-ID
agm005997819
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
318.52
ų
Cell a
9.7582
Å
Cell b
9.7582
Å
Cell c
6.8308
Å
α angle
44.42
°
β angle
44.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6YSc3
Pm
6.00 · 60.0%
Y
1.00 · 10.0%
Sc
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
0.1832
eV/atom
Corrected total energy
-52.1292
eV
Raw total energy
-52.1292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.0899
Total magnetisation
0.9814
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Pm5Y Pm Sc

Computed at

2023-09-21 11:29:53

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: agm005997819).

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 agm005997819
data_agm005997819
_cell_length_a     9.75820
_cell_length_b     9.75820
_cell_length_c     6.83081
_cell_angle_alpha  44.41591
_cell_angle_beta   44.41591
_cell_angle_gamma  60.00000
_cell_volume       318.52381
_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 0.89947 0.56033 0.30085 1.00000
  Pm2 Pm 0.23935 0.89947 0.30085 1.00000
  Pm3 Pm 0.56033 0.23935 0.30085 1.00000
  Pm4 Pm 0.06528 0.39980 0.80067 1.00000
  Pm5 Pm 0.73426 0.06528 0.80067 1.00000
  Pm6 Pm 0.39980 0.73426 0.80067 1.00000
  Y1 Y 0.90032 0.90032 0.29904 1.00000
  Sc1 Sc 0.40035 0.40035 0.79896 1.00000
  Sc2 Sc 0.64122 0.64122 0.07634 1.00000
  Sc3 Sc 0.15963 0.15963 0.52112 1.00000
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