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Pm5Nd12Y

Alexandria ALEX

Alex-ID: agm064076124 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Nd12Y
Alex-ID
agm064076124
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
628.57
ų
Cell a
6.3718
Å
Cell b
6.3718
Å
Cell c
17.9981
Å
α angle
86.62
°
β angle
93.38
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd12Y
Pm
5.00 · 27.8%
Nd
12.00 · 66.7%
Y
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-87.3623
eV
Raw total energy
-87.3623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
21.5015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_107_spg5

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2025-03-13 03:31:50

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: agm064076124).

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 agm064076124
data_agm064076124
_cell_length_a     6.37180
_cell_length_b     6.37180
_cell_length_c     17.99810
_cell_angle_alpha  86.61581
_cell_angle_beta   93.38419
_cell_angle_gamma  60.02686
_cell_volume       628.56905
_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 0.83338 0.83338 0.00000 1.00000
  Pm3 Pm 0.16662 0.16662 0.00000 1.00000
  Pm4 Pm 0.33336 0.33336 0.50000 1.00000
  Pm5 Pm 0.66664 0.66664 0.50000 1.00000
  Nd1 Nd 0.77752 0.22248 0.83379 1.00000
  Nd2 Nd 0.22248 0.77752 0.16621 1.00000
  Nd3 Nd 0.61128 0.38872 0.33404 1.00000
  Nd4 Nd 0.38872 0.61128 0.66596 1.00000
  Nd5 Nd 0.94428 0.72241 0.33404 1.00000
  Nd6 Nd 0.72241 0.94428 0.66596 1.00000
  Nd7 Nd 0.27759 0.05572 0.33404 1.00000
  Nd8 Nd 0.05572 0.27759 0.66596 1.00000
  Nd9 Nd 0.88878 0.44492 0.16623 1.00000
  Nd10 Nd 0.55508 0.11122 0.16623 1.00000
  Nd11 Nd 0.44492 0.88878 0.83377 1.00000
  Nd12 Nd 0.11122 0.55508 0.83377 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
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