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Pm2Pr2Sm

Alexandria ALEX

Alex-ID: agm034114873 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Pr2Sm
Alex-ID
agm034114873
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.50
ų
Cell a
3.6748
Å
Cell b
3.6748
Å
Cell c
13.2531
Å
α angle
82.02
°
β angle
97.98
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr2Sm
Pm
2.00 · 40.0%
Pr
2.00 · 40.0%
Sm
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-23.6986
eV
Raw total energy
-23.6986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

PrSm4 Pm2Pr Pr

Computed at

2025-04-14 12:31:14

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: agm034114873).

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 agm034114873
data_agm034114873
_cell_length_a     3.67480
_cell_length_b     3.67480
_cell_length_c     13.25313
_cell_angle_alpha  82.02253
_cell_angle_beta   97.97747
_cell_angle_gamma  90.23209
_cell_volume       175.50424
_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 0.40182 0.59818 0.80346 1.00000
  Pm2 Pm 0.59818 0.40182 0.19654 1.00000
  Pr1 Pr 0.19880 0.80120 0.39768 1.00000
  Pr2 Pr 0.80120 0.19880 0.60232 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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