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Pm2PrSmZn4

Alexandria ALEX

Alex-ID: agm040715554 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm2PrSmZn4
Alex-ID
agm040715554
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.85
ų
Cell a
8.9848
Å
Cell b
8.9848
Å
Cell c
8.9848
Å
α angle
33.51
°
β angle
33.51
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrSmZn4
Pm
2.00 · 25.0%
Pr
1.00 · 12.5%
Sm
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3086
eV/atom
Corrected total energy
-26.5906
eV
Raw total energy
-26.5906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2177
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PmPr2Zn3 Pm2SmZn3 PmSm2Zn3

Computed at

2024-11-03 07:02:47.718736

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: agm040715554).

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 agm040715554
data_agm040715554
_cell_length_a     8.98480
_cell_length_b     8.98480
_cell_length_c     8.98480
_cell_angle_alpha  33.50572
_cell_angle_beta   33.50572
_cell_angle_gamma  33.50572
_cell_volume       196.85296
_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 0.75051 0.75051 0.75051 1.00000
  Pm2 Pm 0.24949 0.24949 0.24949 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.37616 0.37616 0.37616 1.00000
  Zn2 Zn 0.87390 0.87390 0.87390 1.00000
  Zn3 Zn 0.12610 0.12610 0.12610 1.00000
  Zn4 Zn 0.62384 0.62384 0.62384 1.00000
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