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Pr6NdSm5

Alexandria ALEX

Alex-ID: agm006118529 · Space group: Immm (#71)

Basic Information

Formula
Pr6NdSm5
Alex-ID
agm006118529
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
421.41
ų
Cell a
5.2070
Å
Cell b
10.3764
Å
Cell c
9.7226
Å
α angle
122.25
°
β angle
105.53
°
γ angle
90.00
°

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
0.0194
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-56.8859
eV
Raw total energy
-56.8859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.7270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PrNd2 Pr PrSm4

Computed at

2023-09-04 01:13:31.367223

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: agm006118529).

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 agm006118529
data_agm006118529
_cell_length_a     5.20698
_cell_length_b     10.37645
_cell_length_c     9.72257
_cell_angle_alpha  122.25126
_cell_angle_beta   105.53285
_cell_angle_gamma  89.99862
_cell_volume       421.40573
_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 0.83313 0.58261 0.66629 1.00000
  Pr2 Pr 0.83316 0.08367 0.66629 1.00000
  Pr3 Pr 0.49998 0.74915 0.00000 1.00000
  Pr4 Pr 0.50002 0.25085 1.00000 1.00000
  Pr5 Pr 0.16684 0.91633 0.33371 1.00000
  Pr6 Pr 0.16687 0.41739 0.33371 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66684 0.16684 0.33369 1.00000
  Sm2 Sm 0.33322 0.33322 0.66644 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66678 0.66678 0.33356 1.00000
  Sm5 Sm 0.33316 0.83316 0.66631 1.00000
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