Navigation

HEAS Data Platform · Materials Science Database

Pm4Nd3Y5

Alexandria ALEX

Alex-ID: agm005694088 · Space group: P-1 (#2)

Basic Information

Formula
Pm4Nd3Y5
Alex-ID
agm005694088
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.91
ų
Cell a
7.2448
Å
Cell b
8.8762
Å
Cell c
9.5779
Å
α angle
90.19
°
β angle
40.98
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Y5
Pm
4.00 · 33.3%
Nd
3.00 · 25.0%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-65.4580
eV
Raw total energy
-65.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
16.9396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Pm3NdY4 PmNd3Y4 Pm2Nd

Computed at

2023-06-29 13:45:18.065550

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: agm005694088).

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 agm005694088
data_agm005694088
_cell_length_a     7.24478
_cell_length_b     8.87625
_cell_length_c     9.57792
_cell_angle_alpha  90.18991
_cell_angle_beta   40.97982
_cell_angle_gamma  90.09002
_cell_volume       403.91496
_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 0.08279 0.16802 0.66763 1.00000
  Pm2 Pm 0.16876 0.83331 0.83138 1.00000
  Pm3 Pm 0.83124 0.16669 0.16862 1.00000
  Pm4 Pm 0.91721 0.83198 0.33237 1.00000
  Nd1 Nd 0.41699 0.83203 0.33283 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.58301 0.16797 0.66717 1.00000
  Y1 Y 0.66686 0.83181 0.83312 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.25014 0.50012 0.00039 1.00000
  Y4 Y 0.74986 0.49988 0.99961 1.00000
  Y5 Y 0.33314 0.16819 0.16688 1.00000
Get direct link