Navigation

HEAS Data Platform · Materials Science Database

PmPr4Nd2Sm

Alexandria ALEX

Alex-ID: agm017356820 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmPr4Nd2Sm
Alex-ID
agm017356820
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
283.16
ų
Cell a
5.2152
Å
Cell b
5.2152
Å
Cell c
10.4109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr4Nd2Sm
Pm
1.00 · 12.5%
Pr
4.00 · 50.0%
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-38.0196
eV
Raw total energy
-38.0196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
13.6079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

PrNd2 Pm2Nd PrSm4 Pr

Computed at

2025-07-01 08:24:06

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: agm017356820).

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 agm017356820
data_agm017356820
_cell_length_a     5.21522
_cell_length_b     5.21522
_cell_length_c     10.41091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.16125
_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 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.74860 1.00000
  Pr2 Pr 0.00000 0.50000 0.25140 1.00000
  Pr3 Pr 0.50000 0.00000 0.74860 1.00000
  Pr4 Pr 0.50000 0.00000 0.25140 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
Get direct link