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Pm(NdY)2

Alexandria ALEX

Alex-ID: agm013602947 · Space group: R-3m (#166)

Basic Information

Formula
Pm(NdY)2
Alex-ID
agm013602947
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.53
ų
Cell a
14.9009
Å
Cell b
14.9009
Å
Cell c
14.9009
Å
α angle
14.04
°
β angle
14.04
°
γ angle
14.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(NdY)2
Pm
1.00 · 20.0%
Nd
2.00 · 40.0%
Y
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
0.0118
eV/atom
Corrected total energy
-27.1626
eV
Raw total energy
-27.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_523_spg166

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2025-04-15 03:31:22

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: agm013602947).

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 agm013602947
data_agm013602947
_cell_length_a     14.90090
_cell_length_b     14.90090
_cell_length_c     14.90090
_cell_angle_alpha  14.04229
_cell_angle_beta   14.04229
_cell_angle_gamma  14.04229
_cell_volume       169.53304
_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 0.00000 1.00000
  Nd1 Nd 0.59919 0.59919 0.59919 1.00000
  Nd2 Nd 0.40081 0.40081 0.40081 1.00000
  Y1 Y 0.19926 0.19926 0.19926 1.00000
  Y2 Y 0.80074 0.80074 0.80074 1.00000
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