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Pm2Pr5Sm12

Alexandria ALEX

Alex-ID: agm005649995 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr5Sm12
Alex-ID
agm005649995
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
671.70
ų
Cell a
7.1933
Å
Cell b
8.8212
Å
Cell c
11.8096
Å
α angle
108.79
°
β angle
107.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr5Sm12
Pm
2.00 · 10.5%
Pr
5.00 · 26.3%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
0.1344
eV/atom
Corrected total energy
-87.5495
eV
Raw total energy
-87.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

PrSm4 Pm2Pr Pr

Computed at

2023-06-26 05:31:02.789755

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: agm005649995).

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 agm005649995
data_agm005649995
_cell_length_a     7.19326
_cell_length_b     8.82122
_cell_length_c     11.80957
_cell_angle_alpha  108.79290
_cell_angle_beta   107.73123
_cell_angle_gamma  90.00000
_cell_volume       671.69677
_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 0.74596 1.00000 1.00000 1.00000
  Pm2 Pm 0.25404 0.00000 0.00000 1.00000
  Pr1 Pr 0.75109 0.50920 0.50218 1.00000
  Pr2 Pr 0.65177 0.09396 0.30354 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.34823 0.90604 0.69646 1.00000
  Pr5 Pr 0.24891 0.49080 0.49782 1.00000
  Sm1 Sm 0.85367 0.93053 0.70734 1.00000
  Sm2 Sm 0.45287 0.79283 0.39903 1.00000
  Sm3 Sm 0.94616 0.79283 0.39903 1.00000
  Sm4 Sm 0.36371 0.38368 0.21243 1.00000
  Sm5 Sm 0.84873 0.38368 0.21243 1.00000
  Sm6 Sm 0.54825 0.69246 0.09650 1.00000
  Sm7 Sm 0.45175 0.30754 0.90350 1.00000
  Sm8 Sm 0.63629 0.61632 0.78757 1.00000
  Sm9 Sm 0.15127 0.61632 0.78757 1.00000
  Sm10 Sm 0.54713 0.20717 0.60097 1.00000
  Sm11 Sm 0.05384 0.20717 0.60097 1.00000
  Sm12 Sm 0.14633 0.06947 0.29266 1.00000
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