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Pm5PrSm6

Alexandria ALEX

Alex-ID: agm006118943 · Space group: Immm (#71)

Basic Information

Formula
Pm5PrSm6
Alex-ID
agm006118943
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
410.04
ų
Cell a
5.1547
Å
Cell b
10.3007
Å
Cell c
9.6287
Å
α angle
122.24
°
β angle
105.55
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5PrSm6
Pr
1.00 · 8.3%
Sm
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-56.6809
eV
Raw total energy
-56.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.3028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pm2Pr PmSm2

Computed at

2023-09-04 01:13:48.529410

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: agm006118943).

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 agm006118943
data_agm006118943
_cell_length_a     5.15468
_cell_length_b     10.30074
_cell_length_c     9.62866
_cell_angle_alpha  122.24480
_cell_angle_beta   105.55067
_cell_angle_gamma  90.04536
_cell_volume       410.03568
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.83318 0.58256 0.66631 1.00000
  Sm2 Sm 0.83318 0.08375 0.66632 1.00000
  Sm3 Sm 0.50001 0.74893 0.99999 1.00000
  Sm4 Sm 0.49999 0.25107 0.00001 1.00000
  Sm5 Sm 0.16682 0.91625 0.33368 1.00000
  Sm6 Sm 0.16682 0.41744 0.33369 1.00000
  Pm1 Pm 0.66705 0.16704 0.33403 1.00000
  Pm2 Pm 0.33320 0.33322 0.66640 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66680 0.66678 0.33360 1.00000
  Pm5 Pm 0.33295 0.83296 0.66597 1.00000
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