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Pm3Nd3Y5

Alexandria ALEX

Alex-ID: agm005681464 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pm3Nd3Y5
Alex-ID
agm005681464
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
384.42
ų
Cell a
3.5080
Å
Cell b
11.2488
Å
Cell c
11.2488
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd3Y5
Pm
3.00 · 27.3%
Nd
3.00 · 27.3%
Y
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3479
eV/atom
Formation energy
0.3394
eV/atom
Corrected total energy
-57.1512
eV
Raw total energy
-57.1512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7109
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Pm3NdY4 PmNd3Y4 Pm2Nd

Computed at

2023-06-23 01:16:19.521084

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: agm005681464).

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 agm005681464
data_agm005681464
_cell_length_a     3.50802
_cell_length_b     11.24880
_cell_length_c     11.24880
_cell_angle_alpha  120.00003
_cell_angle_beta   90.00017
_cell_angle_gamma  89.99994
_cell_volume       384.41878
_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 0.50000 0.83992 0.00000 1.00000
  Pm2 Pm 0.50000 0.16008 0.16008 1.00000
  Pm3 Pm 0.50000 0.00000 0.83992 1.00000
  Nd1 Nd 0.00000 0.59988 0.00000 1.00000
  Nd2 Nd 1.00000 0.00000 0.59988 1.00000
  Nd3 Nd 0.00000 0.40012 0.40012 1.00000
  Y1 Y 0.50000 0.66667 0.33333 1.00000
  Y2 Y 0.50000 0.33333 0.66667 1.00000
  Y3 Y 0.50000 0.34125 0.00000 1.00000
  Y4 Y 0.50000 0.65875 0.65875 1.00000
  Y5 Y 0.50000 0.00000 0.34125 1.00000
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