Navigation

HEAS Data Platform · Materials Science Database

Pr6NdSm5

Alexandria ALEX

Alex-ID: agm003678801 · Space group: Cmmm (#65)

Basic Information

Formula
Pr6NdSm5
Alex-ID
agm003678801
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
421.91
ų
Cell a
11.6012
Å
Cell b
5.2042
Å
Cell c
8.2453
Å
α angle
71.60
°
β angle
81.84
°
γ angle
63.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NdSm5
Pr
6.00 · 50.0%
Nd
1.00 · 8.3%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-56.8865
eV
Raw total energy
-56.8865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
18.2875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

PrNd2 Pr PrSm4

Computed at

2022-04-10 01:43:00.549762

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: agm003678801).

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 agm003678801
data_agm003678801
_cell_length_a     11.60125
_cell_length_b     5.20422
_cell_length_c     8.24526
_cell_angle_alpha  71.60366
_cell_angle_beta   81.84086
_cell_angle_gamma  63.27496
_cell_volume       421.90967
_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 0.74966 0.08364 0.33355 1.00000
  Pr2 Pr 0.25034 0.58282 0.33355 1.00000
  Pr3 Pr 0.25092 0.24901 1.00000 1.00000
  Pr4 Pr 0.74908 0.75099 0.00000 1.00000
  Pr5 Pr 0.74966 0.41718 0.66645 1.00000
  Pr6 Pr 0.25034 0.91636 0.66645 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.16671 0.66658 1.00000
  Sm2 Sm 0.00000 0.33297 0.33406 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 1.00000 0.66703 0.66594 1.00000
  Sm5 Sm 0.50000 0.83329 0.33342 1.00000
Get direct link