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Pm6YSc2

Alexandria ALEX

Alex-ID: agm005642780 · Space group: P2/m (#10)

Basic Information

Formula
Pm6YSc2
Alex-ID
agm005642780
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
287.44
ų
Cell a
3.5357
Å
Cell b
11.4694
Å
Cell c
8.6662
Å
α angle
54.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6YSc2
Pm
6.00 · 66.7%
Y
1.00 · 11.1%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-46.9675
eV
Raw total energy
-46.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1797_spg2

Decomposition

Pm5Y Pm Sc

Computed at

2023-07-09 09:38:48.389599

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: agm005642780).

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 agm005642780
data_agm005642780
_cell_length_a     3.53566
_cell_length_b     11.46938
_cell_length_c     8.66620
_cell_angle_alpha  54.87526
_cell_angle_beta   89.99764
_cell_angle_gamma  89.99743
_cell_volume       287.43539
_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 0.00002 0.47695 0.20658 1.00000
  Pm2 Pm 0.99998 0.88331 0.46307 1.00000
  Pm3 Pm 0.99998 0.52305 0.79342 1.00000
  Pm4 Pm 0.50000 0.68312 0.33472 1.00000
  Pm5 Pm 0.00002 0.11669 0.53693 1.00000
  Pm6 Pm 0.50000 0.31688 0.66528 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50001 0.20723 0.13424 1.00000
  Sc2 Sc 0.49999 0.79277 0.86576 1.00000
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