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Pm6Y2O

Alexandria ALEX

Alex-ID: agm097740503 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm6Y2O
Alex-ID
agm097740503
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
268.34
ų
Cell a
5.0700
Å
Cell b
5.0700
Å
Cell c
10.4395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Y2O
Pm
6.00 · 66.7%
Y
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.6808
eV/atom
Corrected total energy
-52.5148
eV
Raw total energy
-51.8125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.0971
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Pm5Y PmY2 Y2O3

Computed at

2025-04-07 05:07:16

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: agm097740503).

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 agm097740503
data_agm097740503
_cell_length_a     5.06999
_cell_length_b     5.06999
_cell_length_c     10.43946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.34433
_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 0.00000 0.00000 0.73746 1.00000
  Pm2 Pm 0.00000 0.00000 0.26254 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Pm5 Pm 0.50000 0.00000 0.50000 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.75773 1.00000
  Y2 Y 0.50000 0.50000 0.24227 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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