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PmY3O

Alexandria ALEX

Alex-ID: agm005900570 · Space group: Pmn2_1 (#31)

Basic Information

Formula
PmY3O
Alex-ID
agm005900570
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
260.29
ų
Cell a
5.6708
Å
Cell b
6.4634
Å
Cell c
7.1016
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY3O
Pm
2.00 · 20.0%
Y
6.00 · 60.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-1.2352
eV/atom
Corrected total energy
-70.5485
eV
Raw total energy
-69.1439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
15.0453
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_4926_spg31

Decomposition

Pm2Y7 PmY2 Y2O3

Computed at

2023-07-05 08:33:07.274386

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: agm005900570).

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 agm005900570
data_agm005900570
_cell_length_a     5.67082
_cell_length_b     6.46336
_cell_length_c     7.10161
_cell_angle_alpha  89.97340
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00041
_cell_volume       260.29206
_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 0.41943 0.34454 0.70094 1.00000
  Pm2 Pm 0.91943 0.00824 0.20060 1.00000
  Y1 Y 0.43506 0.35066 0.20094 1.00000
  Y2 Y 0.42507 0.81053 0.95008 1.00000
  Y3 Y 0.92519 0.54222 0.45016 1.00000
  Y4 Y 0.93506 0.00212 0.70060 1.00000
  Y5 Y 0.92507 0.54225 0.95147 1.00000
  Y6 Y 0.42519 0.81055 0.45139 1.00000
  O1 O 0.17337 0.68045 0.70076 1.00000
  O2 O 0.67337 0.67233 0.20077 1.00000
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