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Pm5(PrSm)2

Alexandria ALEX

Alex-ID: agm009086002 · Space group: P-1 (#2)

Basic Information

Formula
Pm5(PrSm)2
Alex-ID
agm009086002
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.32
ų
Cell a
6.3405
Å
Cell b
6.3388
Å
Cell c
8.1940
Å
α angle
75.02
°
β angle
82.41
°
γ angle
80.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(PrSm)2
Pm
5.00 · 55.6%
Pr
2.00 · 22.2%
Sm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-42.6144
eV
Raw total energy
-42.6144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1046_spg2

Decomposition

Pm2Pr PmSm2

Computed at

2024-05-05 07:28:48.980906

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: agm009086002).

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 agm009086002
data_agm009086002
_cell_length_a     6.34048
_cell_length_b     6.33881
_cell_length_c     8.19396
_cell_angle_alpha  75.02145
_cell_angle_beta   82.41207
_cell_angle_gamma  80.41954
_cell_volume       312.32469
_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 0.22289 0.11053 0.55598 1.00000
  Pm2 Pm 0.77711 0.88947 0.44402 1.00000
  Pm3 Pm 0.11102 0.55655 0.77911 1.00000
  Pm4 Pm 0.88898 0.44345 0.22089 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33244 0.66684 0.33225 1.00000
  Pr2 Pr 0.66756 0.33316 0.66775 1.00000
  Sm1 Sm 0.44436 0.22227 0.11065 1.00000
  Sm2 Sm 0.55564 0.77773 0.88935 1.00000
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