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Pm2Pr2Sm5

Alexandria ALEX

Alex-ID: agm009513634 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm2Pr2Sm5
Alex-ID
agm009513634
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.27
ų
Cell a
9.7254
Å
Cell b
9.7254
Å
Cell c
9.1239
Å
α angle
76.50
°
β angle
76.50
°
γ angle
21.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr2Sm5
Pm
2.00 · 22.2%
Pr
2.00 · 22.2%
Sm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
0.0122
eV/atom
Corrected total energy
-42.5772
eV
Raw total energy
-42.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

PrSm4 Pm2Pr PmSm2

Computed at

2024-04-23 18:32:02.419029

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: agm009513634).

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 agm009513634
data_agm009513634
_cell_length_a     9.72537
_cell_length_b     9.72537
_cell_length_c     9.12387
_cell_angle_alpha  76.50239
_cell_angle_beta   76.50239
_cell_angle_gamma  21.79864
_cell_volume       311.27299
_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 0.66729 0.66729 0.49647 1.00000
  Pm2 Pm 0.33271 0.33271 0.50353 1.00000
  Pr1 Pr 0.07440 0.07440 0.83148 1.00000
  Pr2 Pr 0.92560 0.92560 0.16852 1.00000
  Sm1 Sm 0.59340 0.59340 0.16909 1.00000
  Sm2 Sm 0.40660 0.40660 0.83091 1.00000
  Sm3 Sm 0.74058 0.74058 0.83331 1.00000
  Sm4 Sm 0.25942 0.25942 0.16669 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
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