Navigation

HEAS Data Platform · Materials Science Database

Pr3Sm2Zn

Alexandria ALEX

Alex-ID: agm034671263 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3Sm2Zn
Alex-ID
agm034671263
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
192.32
ų
Cell a
9.4371
Å
Cell b
9.4371
Å
Cell c
3.7808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm2Zn
Pr
3.00 · 50.0%
Sm
2.00 · 33.3%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.0705
eV/atom
Corrected total energy
-25.5000
eV
Raw total energy
-25.5000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

PrSm3Zn2 PrSm4 Pr

Computed at

2025-04-13 18:14:39

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: agm034671263).

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 agm034671263
data_agm034671263
_cell_length_a     9.43713
_cell_length_b     9.43713
_cell_length_c     3.78077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.16892
_cell_volume       192.31647
_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 0.31548 0.68452 0.00000 1.00000
  Pr2 Pr 0.68452 0.31548 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.13465 0.86535 0.50000 1.00000
  Sm2 Sm 0.86535 0.13465 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Get direct link