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PrSm5Tm6

Alexandria ALEX

Alex-ID: agm006118927 · Space group: Immm (#71)

Basic Information

Formula
PrSm5Tm6
Alex-ID
agm006118927
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
383.86
ų
Cell a
5.0666
Å
Cell b
9.9780
Å
Cell c
9.4312
Å
α angle
121.93
°
β angle
105.57
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm5Tm6
Pr
1.00 · 8.3%
Tm
6.00 · 50.0%
Sm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-54.9565
eV
Raw total energy
-54.9565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
16.0586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-09-04 01:33:40.576760

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: agm006118927).

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 agm006118927
data_agm006118927
_cell_length_a     5.06663
_cell_length_b     9.97796
_cell_length_c     9.43123
_cell_angle_alpha  121.92836
_cell_angle_beta   105.56672
_cell_angle_gamma  90.02690
_cell_volume       383.85702
_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
  Tm1 Tm 0.83313 0.58262 0.66631 1.00000
  Tm2 Tm 0.83318 0.08369 0.66631 1.00000
  Tm3 Tm 0.49991 0.74897 0.00000 1.00000
  Tm4 Tm 0.50009 0.25103 1.00000 1.00000
  Tm5 Tm 0.16682 0.91631 0.33369 1.00000
  Tm6 Tm 0.16687 0.41738 0.33369 1.00000
  Sm1 Sm 0.66758 0.16758 0.33516 1.00000
  Sm2 Sm 0.33326 0.33326 0.66652 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66674 0.66674 0.33348 1.00000
  Sm5 Sm 0.33242 0.83242 0.66484 1.00000
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