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Pm3Y

Alexandria ALEX

Alex-ID: agm008024781 · Space group: Pnma (#62)

Basic Information

Formula
Pm3Y
Alex-ID
agm008024781
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
541.15
ų
Cell a
6.3169
Å
Cell b
7.2884
Å
Cell c
11.7540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y
Pm
12.00 · 75.0%
Y
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.0018
eV/atom
Corrected total energy
-82.8877
eV
Raw total energy
-82.8877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
21.2547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_300_spg127

Decomposition

Pm5Y PmY2

Computed at

2024-12-24 02:16:01

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: agm008024781).

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 agm008024781
data_agm008024781
_cell_length_a     6.31688
_cell_length_b     7.28836
_cell_length_c     11.75403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.15201
_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 0.58359 0.12495 0.25000 1.00000
  Pm2 Pm 0.24971 0.62460 0.00026 1.00000
  Pm3 Pm 0.24971 0.62460 0.49974 1.00000
  Pm4 Pm 0.25029 0.12460 0.50026 1.00000
  Pm5 Pm 0.25029 0.12460 0.99974 1.00000
  Pm6 Pm 0.91641 0.62495 0.75000 1.00000
  Pm7 Pm 0.08359 0.37505 0.25000 1.00000
  Pm8 Pm 0.74971 0.87540 0.00026 1.00000
  Pm9 Pm 0.74971 0.87540 0.49974 1.00000
  Pm10 Pm 0.75029 0.37540 0.50026 1.00000
  Pm11 Pm 0.75029 0.37540 0.99974 1.00000
  Pm12 Pm 0.41641 0.87505 0.75000 1.00000
  Y1 Y 0.41751 0.37393 0.75000 1.00000
  Y2 Y 0.08249 0.87393 0.25000 1.00000
  Y3 Y 0.91751 0.12607 0.75000 1.00000
  Y4 Y 0.58249 0.62607 0.25000 1.00000
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