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Pm10Nd4Y

Alexandria ALEX

Alex-ID: agm005997046 · Space group: I4/m (#87)

Basic Information

Formula
Pm10Nd4Y
Alex-ID
agm005997046
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
572.31
ų
Cell a
11.6663
Å
Cell b
9.1149
Å
Cell c
9.1149
Å
α angle
65.82
°
β angle
50.21
°
γ angle
50.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm10Nd4Y
Pm
10.00 · 66.7%
Nd
4.00 · 26.7%
Y
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3976
eV/atom
Formation energy
0.3937
eV/atom
Corrected total energy
-67.1526
eV
Raw total energy
-67.1526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Pm3NdY4 Pm5Y Pm2Nd

Computed at

2023-08-08 22:41:51.670506

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: agm005997046).

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 agm005997046
data_agm005997046
_cell_length_a     11.66634
_cell_length_b     9.11493
_cell_length_c     9.11493
_cell_angle_alpha  65.82368
_cell_angle_beta   50.21132
_cell_angle_gamma  50.21133
_cell_volume       572.30520
_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 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.71722 0.34884 0.89111 1.00000
  Pm3 Pm 0.93394 0.10889 0.34884 1.00000
  Pm4 Pm 0.39166 0.89111 0.65116 1.00000
  Pm5 Pm 0.95717 0.65116 0.10889 1.00000
  Pm6 Pm 0.28278 0.65116 0.10889 1.00000
  Pm7 Pm 0.75000 0.50000 0.50000 1.00000
  Pm8 Pm 0.04283 0.34884 0.89111 1.00000
  Pm9 Pm 0.60834 0.10889 0.34884 1.00000
  Pm10 Pm 0.06606 0.89111 0.65116 1.00000
  Nd1 Nd 0.56644 0.61741 0.24970 1.00000
  Nd2 Nd 0.81615 0.75030 0.61741 1.00000
  Nd3 Nd 0.18385 0.24970 0.38259 1.00000
  Nd4 Nd 0.43356 0.38259 0.75030 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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