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Pm5(Nd2Y)2

Alexandria ALEX

Alex-ID: agm005640064 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(Nd2Y)2
Alex-ID
agm005640064
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.53
ų
Cell a
3.5827
Å
Cell b
8.8357
Å
Cell c
12.3458
Å
α angle
94.36
°
β angle
98.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Nd2Y)2
Pm
5.00 · 45.5%
Nd
4.00 · 36.4%
Y
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
0.0967
eV/atom
Corrected total energy
-54.7045
eV
Raw total energy
-54.7045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2023-06-22 18:21:00.202882

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: agm005640064).

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 agm005640064
data_agm005640064
_cell_length_a     3.58270
_cell_length_b     8.83567
_cell_length_c     12.34581
_cell_angle_alpha  94.36368
_cell_angle_beta   98.34296
_cell_angle_gamma  90.00001
_cell_volume       385.53244
_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 0.81543 0.52542 0.63087 1.00000
  Pm2 Pm 0.18457 0.47458 0.36913 1.00000
  Pm3 Pm 0.86947 0.95230 0.73894 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.13053 0.04770 0.26106 1.00000
  Nd1 Nd 0.27424 0.17345 0.54848 1.00000
  Nd2 Nd 0.95932 0.65408 0.91863 1.00000
  Nd3 Nd 0.72576 0.82655 0.45152 1.00000
  Nd4 Nd 0.04068 0.34592 0.08137 1.00000
  Y1 Y 0.41261 0.30252 0.82522 1.00000
  Y2 Y 0.58739 0.69748 0.17478 1.00000
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