Navigation

HEAS Data Platform · Materials Science Database

Pm2Nd5Y4

Alexandria ALEX

Alex-ID: agm005640039 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd5Y4
Alex-ID
agm005640039
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.59
ų
Cell a
3.6355
Å
Cell b
8.9052
Å
Cell c
12.0799
Å
α angle
104.17
°
β angle
98.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5Y4
Pm
2.00 · 18.2%
Nd
5.00 · 45.5%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-59.0295
eV
Raw total energy
-59.0295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2023-06-22 18:53:46.519862

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: agm005640039).

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 agm005640039
data_agm005640039
_cell_length_a     3.63551
_cell_length_b     8.90521
_cell_length_c     12.07986
_cell_angle_alpha  104.17224
_cell_angle_beta   98.65465
_cell_angle_gamma  90.00000
_cell_volume       374.58768
_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 0.59043 0.72432 0.18086 1.00000
  Pm2 Pm 0.40957 0.27568 0.81914 1.00000
  Nd1 Nd 0.13606 0.09194 0.27213 1.00000
  Nd2 Nd 0.86394 0.90806 0.72787 1.00000
  Nd3 Nd 0.22704 0.81432 0.45407 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.77296 0.18568 0.54593 1.00000
  Y1 Y 0.68156 0.45418 0.36313 1.00000
  Y2 Y 0.04564 0.36494 0.09129 1.00000
  Y3 Y 0.31844 0.54582 0.63687 1.00000
  Y4 Y 0.95436 0.63506 0.90871 1.00000
Get direct link