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Pm5(NdY2)2

Alexandria ALEX

Alex-ID: agm005640044 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(NdY2)2
Alex-ID
agm005640044
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.57
ų
Cell a
6.7253
Å
Cell b
6.7253
Å
Cell c
9.4551
Å
α angle
75.38
°
β angle
75.38
°
γ angle
66.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(NdY2)2
Pm
5.00 · 45.5%
Nd
2.00 · 18.2%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
0.1235
eV/atom
Corrected total energy
-57.7913
eV
Raw total energy
-57.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_297_spg12

Decomposition

Pm3NdY4 Pm2Nd

Computed at

2023-06-22 19:21:27.300289

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: agm005640044).

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 agm005640044
data_agm005640044
_cell_length_a     6.72531
_cell_length_b     6.72532
_cell_length_c     9.45513
_cell_angle_alpha  75.38015
_cell_angle_beta   75.38025
_cell_angle_gamma  66.37499
_cell_volume       373.56664
_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 0.65275 0.21514 0.76572 1.00000
  Pm2 Pm 0.34725 0.78486 0.23428 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.21514 0.65275 0.76572 1.00000
  Pm5 Pm 0.78486 0.34725 0.23428 1.00000
  Nd1 Nd 0.14465 0.14465 0.87726 1.00000
  Nd2 Nd 0.85535 0.85535 0.12274 1.00000
  Y1 Y 0.30525 0.30525 0.49794 1.00000
  Y2 Y 0.69475 0.69475 0.50206 1.00000
  Y3 Y 0.66617 0.66617 0.88203 1.00000
  Y4 Y 0.33383 0.33383 0.11797 1.00000
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