Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd5Sm2

Alexandria ALEX

Alex-ID: agm009138581 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Nd5Sm2
Alex-ID
agm009138581
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.07
ų
Cell a
6.3688
Å
Cell b
6.3756
Å
Cell c
8.2331
Å
α angle
82.45
°
β angle
75.04
°
γ angle
80.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Sm2
Pr
2.00 · 22.2%
Nd
5.00 · 55.6%
Sm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-42.7068
eV
Raw total energy
-42.7067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

PrNd2 Nd PrSm4

Computed at

2024-05-15 09:48:22.555843

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: agm009138581).

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 agm009138581
data_agm009138581
_cell_length_a     6.36879
_cell_length_b     6.37563
_cell_length_c     8.23313
_cell_angle_alpha  82.45378
_cell_angle_beta   75.04196
_cell_angle_gamma  80.37647
_cell_volume       317.06650
_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
  Pr1 Pr 0.66692 0.33328 0.33191 1.00000
  Pr2 Pr 0.33308 0.66672 0.66809 1.00000
  Nd1 Nd 0.11091 0.22304 0.55575 1.00000
  Nd2 Nd 0.88909 0.77696 0.44425 1.00000
  Nd3 Nd 0.55644 0.11108 0.77907 1.00000
  Nd4 Nd 0.44356 0.88892 0.22093 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.22224 0.44478 0.11036 1.00000
  Sm2 Sm 0.77776 0.55522 0.88964 1.00000
Get direct link