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Pm(Nd2Y)2

Alexandria ALEX

Alex-ID: agm025449869 · Space group: C2/m (#12)

Basic Information

Formula
Pm(Nd2Y)2
Alex-ID
agm025449869
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.80
ų
Cell a
6.2999
Å
Cell b
6.2999
Å
Cell c
8.1523
Å
α angle
82.65
°
β angle
97.35
°
γ angle
131.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Nd2Y)2
Pm
1.00 · 14.3%
Nd
4.00 · 57.1%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-36.6599
eV
Raw total energy
-36.6599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_159_spg65

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2025-04-19 10:55:03

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: agm025449869).

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 agm025449869
data_agm025449869
_cell_length_a     6.29987
_cell_length_b     6.29987
_cell_length_c     8.15229
_cell_angle_alpha  82.65474
_cell_angle_beta   97.34526
_cell_angle_gamma  131.53529
_cell_volume       239.80104
_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 0.28598 0.71402 0.85783 1.00000
  Nd2 Nd 0.71402 0.28598 0.14217 1.00000
  Nd3 Nd 0.85707 0.14293 0.57250 1.00000
  Nd4 Nd 0.14293 0.85707 0.42750 1.00000
  Y1 Y 0.42847 0.57153 0.28679 1.00000
  Y2 Y 0.57153 0.42847 0.71321 1.00000
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