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Pm2(NdY)5

Alexandria ALEX

Alex-ID: agm005644374 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(NdY)5
Alex-ID
agm005644374
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.88
ų
Cell a
5.1300
Å
Cell b
8.1178
Å
Cell c
10.8940
Å
α angle
72.68
°
β angle
76.38
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(NdY)5
Pm
2.00 · 16.7%
Nd
5.00 · 41.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-65.4868
eV
Raw total energy
-65.4868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
18.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2023-06-19 13:42:56.000925

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: agm005644374).

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 agm005644374
data_agm005644374
_cell_length_a     5.13003
_cell_length_b     8.11781
_cell_length_c     10.89402
_cell_angle_alpha  72.68141
_cell_angle_beta   76.38174
_cell_angle_gamma  71.58038
_cell_volume       405.88288
_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 0.91733 0.41623 0.74911 1.00000
  Pm2 Pm 0.08267 0.58377 0.25089 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.33378 0.33333 0.99912 1.00000
  Nd3 Nd 0.41573 0.91761 0.25092 1.00000
  Nd4 Nd 0.58427 0.08239 0.74908 1.00000
  Nd5 Nd 0.66622 0.66667 0.00088 1.00000
  Y1 Y 0.83213 0.83483 0.50091 1.00000
  Y2 Y 0.25035 0.75025 0.74905 1.00000
  Y3 Y 0.74965 0.24975 0.25095 1.00000
  Y4 Y 0.16787 0.16517 0.49909 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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