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Pr2Sm4Zn

Alexandria ALEX

Alex-ID: agm017377911 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Sm4Zn
Alex-ID
agm017377911
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.99
ų
Cell a
16.8002
Å
Cell b
16.8002
Å
Cell c
16.8002
Å
α angle
167.48
°
β angle
167.48
°
γ angle
17.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm4Zn
Pr
2.00 · 28.6%
Sm
4.00 · 57.1%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.0761
eV/atom
Corrected total energy
-30.2726
eV
Raw total energy
-30.2726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
8.2442
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

PrSm3Zn2 PrSm4 Pr

Computed at

2025-04-20 02:09:58

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: agm017377911).

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 agm017377911
data_agm017377911
_cell_length_a     16.80018
_cell_length_b     16.80018
_cell_length_c     16.80018
_cell_angle_alpha  167.47523
_cell_angle_beta   167.47523
_cell_angle_gamma  17.74834
_cell_volume       222.98517
_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 0.20984 0.20984 0.00000 1.00000
  Pr2 Pr 0.79016 0.79016 0.00000 1.00000
  Sm1 Sm 0.05408 0.05408 0.00000 1.00000
  Sm2 Sm 0.94592 0.94592 0.00000 1.00000
  Sm3 Sm 0.36821 0.36821 0.00000 1.00000
  Sm4 Sm 0.63179 0.63179 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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