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Pm2Pr5Sm3

Alexandria ALEX

Alex-ID: agm005600501 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pm2Pr5Sm3
Alex-ID
agm005600501
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
711.28
ų
Cell a
10.2002
Å
Cell b
10.2063
Å
Cell c
11.4030
Å
α angle
129.28
°
β angle
129.26
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr5Sm3
Pm
4.00 · 20.0%
Pr
10.00 · 50.0%
Sm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
0.1740
eV/atom
Corrected total energy
-91.7029
eV
Raw total energy
-91.7029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
35.3023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

PrSm4 Pm2Pr Pr

Computed at

2023-06-25 06:33:55.706132

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: agm005600501).

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 agm005600501
data_agm005600501
_cell_length_a     10.20017
_cell_length_b     10.20632
_cell_length_c     11.40300
_cell_angle_alpha  129.27631
_cell_angle_beta   129.26461
_cell_angle_gamma  65.49185
_cell_volume       711.28435
_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 0.78338 0.02760 0.75348 1.00000
  Pm2 Pm 0.21662 0.97240 0.24652 1.00000
  Pm3 Pm 0.47010 0.72588 0.75348 1.00000
  Pm4 Pm 0.52990 0.27412 0.24652 1.00000
  Pr1 Pr 0.27306 0.52307 0.04613 1.00000
  Pr2 Pr 0.72694 0.47693 0.95387 1.00000
  Pr3 Pr 0.02129 0.77129 0.54259 1.00000
  Pr4 Pr 0.51926 0.26926 0.53851 1.00000
  Pr5 Pr 0.97871 0.22871 0.45741 1.00000
  Pr6 Pr 0.48074 0.73074 0.46149 1.00000
  Pr7 Pr 0.87245 0.62166 0.75333 1.00000
  Pr8 Pr 0.12755 0.37834 0.24667 1.00000
  Pr9 Pr 0.38088 0.13167 0.75333 1.00000
  Pr10 Pr 0.61912 0.86833 0.24667 1.00000
  Sm1 Sm 0.23064 0.98064 0.96129 1.00000
  Sm2 Sm 0.76936 0.01936 0.03871 1.00000
  Sm3 Sm 0.72564 0.46862 0.24951 1.00000
  Sm4 Sm 0.27436 0.53138 0.75049 1.00000
  Sm5 Sm 0.02387 0.78089 0.24951 1.00000
  Sm6 Sm 0.97613 0.21911 0.75049 1.00000
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