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PrNdSm3

Alexandria ALEX

Alex-ID: agm003706751 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PrNdSm3
Alex-ID
agm003706751
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
690.48
ų
Cell a
3.6617
Å
Cell b
10.3201
Å
Cell c
18.2721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdSm3
Pr
4.00 · 20.0%
Nd
4.00 · 20.0%
Sm
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-94.5911
eV
Raw total energy
-94.5911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
26.3039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4514_spg62

Decomposition

PrNd2 Nd PrSm4

Computed at

2022-04-16 17:46:54.909514

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: agm003706751).

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 agm003706751
data_agm003706751
_cell_length_a     3.66170
_cell_length_b     10.32007
_cell_length_c     18.27213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       690.48489
_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 0.75000 0.62386 0.65038 1.00000
  Pr2 Pr 0.25000 0.87614 0.15038 1.00000
  Pr3 Pr 0.25000 0.37614 0.34962 1.00000
  Pr4 Pr 0.75000 0.12386 0.84962 1.00000
  Nd1 Nd 0.25000 0.87541 0.54988 1.00000
  Nd2 Nd 0.75000 0.62459 0.04988 1.00000
  Nd3 Nd 0.75000 0.12459 0.45012 1.00000
  Nd4 Nd 0.25000 0.37541 0.95012 1.00000
  Sm1 Sm 0.25000 0.87462 0.75021 1.00000
  Sm2 Sm 0.75000 0.62538 0.25021 1.00000
  Sm3 Sm 0.75000 0.12538 0.24979 1.00000
  Sm4 Sm 0.25000 0.37462 0.74979 1.00000
  Sm5 Sm 0.75000 0.12539 0.65009 1.00000
  Sm6 Sm 0.25000 0.37461 0.15009 1.00000
  Sm7 Sm 0.25000 0.87461 0.34991 1.00000
  Sm8 Sm 0.75000 0.62539 0.84991 1.00000
  Sm9 Sm 0.75000 0.62555 0.44984 1.00000
  Sm10 Sm 0.25000 0.87445 0.94984 1.00000
  Sm11 Sm 0.25000 0.37445 0.55016 1.00000
  Sm12 Sm 0.75000 0.12555 0.05016 1.00000
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