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Pm4Nd3Y8

Alexandria ALEX

Alex-ID: agm003384019 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Nd3Y8
Alex-ID
agm003384019
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
518.96
ų
Cell a
6.8188
Å
Cell b
9.3860
Å
Cell c
9.3860
Å
α angle
87.19
°
β angle
111.31
°
γ angle
111.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Y8
Pm
4.00 · 26.7%
Nd
3.00 · 20.0%
Y
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3723
eV/atom
Formation energy
0.3629
eV/atom
Corrected total energy
-79.5807
eV
Raw total energy
-79.5807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.4617
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

Pm(NdY3)2 Pm3NdY4 PmNd3Y4

Computed at

2022-03-13 13:41:41.676458

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: agm003384019).

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 agm003384019
data_agm003384019
_cell_length_a     6.81879
_cell_length_b     9.38603
_cell_length_c     9.38603
_cell_angle_alpha  87.19142
_cell_angle_beta   111.31326
_cell_angle_gamma  111.31326
_cell_volume       518.96366
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.52766 0.26654 0.26654 1.00000
  Y2 Y 0.00000 0.64203 0.35797 1.00000
  Y3 Y 0.00700 0.26573 0.26573 1.00000
  Y4 Y 0.50000 0.74549 0.25451 1.00000
  Y5 Y 0.50000 0.25451 0.74549 1.00000
  Y6 Y 0.99300 0.73427 0.73427 1.00000
  Y7 Y 0.00000 0.35797 0.64203 1.00000
  Y8 Y 0.47234 0.73346 0.73346 1.00000
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