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PmPrSm

Alexandria ALEX

Alex-ID: agm017113679 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmPrSm
Alex-ID
agm017113679
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
208.89
ų
Cell a
3.6662
Å
Cell b
3.6662
Å
Cell c
15.5414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrSm
Pm
2.00 · 33.3%
Pr
2.00 · 33.3%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-28.4171
eV
Raw total energy
-28.4171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.1882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_690_spg63

Decomposition

PrSm4 Pm2Pr Pr

Computed at

2025-04-13 23:55:33

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: agm017113679).

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 agm017113679
data_agm017113679
_cell_length_a     3.66617
_cell_length_b     3.66617
_cell_length_c     15.54136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.88807
_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 0.50000 0.24612 1.00000
  Pm2 Pm 0.50000 0.00000 0.75388 1.00000
  Pr1 Pr 0.00000 0.50000 0.58557 1.00000
  Pr2 Pr 0.50000 0.00000 0.41443 1.00000
  Sm1 Sm 0.50000 0.00000 0.08178 1.00000
  Sm2 Sm 0.00000 0.50000 0.91822 1.00000
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