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Pm2Nd5Y

Alexandria ALEX

Alex-ID: agm044015602 · Space group: Immm (#71)

Basic Information

Formula
Pm2Nd5Y
Alex-ID
agm044015602
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.34
ų
Cell a
7.3232
Å
Cell b
7.3232
Å
Cell c
7.3232
Å
α angle
120.06
°
β angle
120.12
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5Y
Pm
2.00 · 25.0%
Nd
5.00 · 62.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-39.7322
eV
Raw total energy
-39.7322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
11.2144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_619_spg44

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2025-07-01 14:12:27

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: agm044015602).

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 agm044015602
data_agm044015602
_cell_length_a     7.32324
_cell_length_b     7.32324
_cell_length_c     7.32324
_cell_angle_alpha  120.05819
_cell_angle_beta   120.11725
_cell_angle_gamma  89.84814
_cell_volume       277.34299
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
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