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Pr7Sm12Tm

Alexandria ALEX

Alex-ID: agm005795656 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Pr7Sm12Tm
Alex-ID
agm005795656
Elements
3
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
773.76
ų
Cell a
10.0171
Å
Cell b
10.0171
Å
Cell c
10.0171
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Sm12Tm
Pr
7.00 · 35.0%
Sm
12.00 · 60.0%
Tm
1.00 · 5.0%

Energy & Stability

Energy above hull
0.6100
eV/atom
Formation energy
0.6068
eV/atom
Corrected total energy
-82.5057
eV
Raw total energy
-82.5057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6642
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C12_42_spg229

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-07-16 06:43:09.267204

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: agm005795656).

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 agm005795656
data_agm005795656
_cell_length_a     10.01710
_cell_length_b     10.01710
_cell_length_c     10.01710
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       773.75634
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50974 0.75524 0.75450 1.00000
  Sm2 Sm 0.00074 0.75524 0.24550 1.00000
  Sm3 Sm 0.49026 0.24476 0.24550 1.00000
  Sm4 Sm 0.99926 0.24476 0.75450 1.00000
  Sm5 Sm 0.75450 0.99926 0.24476 1.00000
  Sm6 Sm 0.75450 0.50974 0.75524 1.00000
  Sm7 Sm 0.24550 0.00074 0.75524 1.00000
  Sm8 Sm 0.24550 0.49026 0.24476 1.00000
  Sm9 Sm 0.75524 0.75450 0.50974 1.00000
  Sm10 Sm 0.24476 0.24550 0.49026 1.00000
  Sm11 Sm 0.75524 0.24550 0.00074 1.00000
  Sm12 Sm 0.24476 0.75450 0.99926 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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