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Pm(SmZn3)2

Alexandria ALEX

Alex-ID: agm015542849 · Space group: R-3m (#166)

Basic Information

Formula
Pm(SmZn3)2
Alex-ID
agm015542849
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.41
ų
Cell a
5.8043
Å
Cell b
5.8043
Å
Cell c
5.8043
Å
α angle
84.96
°
β angle
84.96
°
γ angle
84.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SmZn3)2
Pm
1.00 · 11.1%
Sm
2.00 · 22.2%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.3529
eV/atom
Corrected total energy
-25.0429
eV
Raw total energy
-25.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1839
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_172_spg148

Decomposition

PmZn2 SmZn2

Computed at

2025-02-06 20:11:30

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: agm015542849).

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 agm015542849
data_agm015542849
_cell_length_a     5.80435
_cell_length_b     5.80435
_cell_length_c     5.80435
_cell_angle_alpha  84.96146
_cell_angle_beta   84.96146
_cell_angle_gamma  84.96146
_cell_volume       193.40950
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66675 0.66675 0.66675 1.00000
  Sm2 Sm 0.33325 0.33325 0.33325 1.00000
  Zn1 Zn 0.50000 0.16705 0.83295 1.00000
  Zn2 Zn 0.16705 0.83295 0.50000 1.00000
  Zn3 Zn 0.50000 0.83295 0.16705 1.00000
  Zn4 Zn 0.16705 0.50000 0.83295 1.00000
  Zn5 Zn 0.83295 0.16705 0.50000 1.00000
  Zn6 Zn 0.83295 0.50000 0.16705 1.00000
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