Navigation

HEAS Data Platform · Materials Science Database

Pr(SmZn)2

Alexandria ALEX

Alex-ID: agm032203035 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(SmZn)2
Alex-ID
agm032203035
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.01
ų
Cell a
10.1891
Å
Cell b
10.1891
Å
Cell c
10.1891
Å
α angle
159.14
°
β angle
159.14
°
γ angle
29.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SmZn)2
Pr
1.00 · 20.0%
Sm
2.00 · 40.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.2409
eV/atom
Corrected total energy
-17.9919
eV
Raw total energy
-17.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

PrSmZn PrSm3Zn2 PrSm5Zn6

Computed at

2025-01-25 10:52:44

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: agm032203035).

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 agm032203035
data_agm032203035
_cell_length_a     10.18906
_cell_length_b     10.18906
_cell_length_c     10.18906
_cell_angle_alpha  159.14296
_cell_angle_beta   159.14296
_cell_angle_gamma  29.66391
_cell_volume       134.01229
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.81746 0.81746 1.00000 1.00000
  Sm2 Sm 0.18254 0.18254 0.00000 1.00000
  Zn1 Zn 0.59593 0.59593 0.00000 1.00000
  Zn2 Zn 0.40407 0.40407 0.00000 1.00000
Get direct link