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Pr6SmTm

Alexandria ALEX

Alex-ID: agm005779991 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Pr6SmTm
Alex-ID
agm005779991
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
281.28
ų
Cell a
6.3586
Å
Cell b
6.3586
Å
Cell c
8.2378
Å
α angle
105.19
°
β angle
105.19
°
γ angle
108.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SmTm
Pr
6.00 · 75.0%
Sm
1.00 · 12.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-37.7307
eV
Raw total energy
-37.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
12.9192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-07-25 01:46:08.330707

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: agm005779991).

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 agm005779991
data_agm005779991
_cell_length_a     6.35861
_cell_length_b     6.35861
_cell_length_c     8.23777
_cell_angle_alpha  105.19329
_cell_angle_beta   105.19328
_cell_angle_gamma  108.90166
_cell_volume       281.27932
_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 0.62268 0.12276 0.24577 1.00000
  Pr2 Pr 0.87723 0.37732 0.75423 1.00000
  Pr3 Pr 0.25137 0.25138 0.50235 1.00000
  Pr4 Pr 0.12277 0.62268 0.24577 1.00000
  Pr5 Pr 0.37732 0.87724 0.75423 1.00000
  Pr6 Pr 0.74863 0.74862 0.49765 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
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