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Pr6SmTm5

Alexandria ALEX

Alex-ID: agm006118925 · Space group: Immm (#71)

Basic Information

Formula
Pr6SmTm5
Alex-ID
agm006118925
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
399.58
ų
Cell a
5.1556
Å
Cell b
10.0463
Å
Cell c
9.5600
Å
α angle
121.70
°
β angle
105.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SmTm5
Pr
6.00 · 50.0%
Tm
5.00 · 41.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-55.5249
eV
Raw total energy
-55.5249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
15.9975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

SmTm15 Sm2Tm7 Pr

Computed at

2023-09-18 03:39:51.252038

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: agm006118925).

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 agm006118925
data_agm006118925
_cell_length_a     5.15565
_cell_length_b     10.04626
_cell_length_c     9.56001
_cell_angle_alpha  121.69882
_cell_angle_beta   105.64586
_cell_angle_gamma  89.99519
_cell_volume       399.57586
_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 0.83333 0.58220 0.66665 1.00000
  Pr2 Pr 0.83332 0.08445 0.66665 1.00000
  Pr3 Pr 0.50001 0.74801 0.00000 1.00000
  Pr4 Pr 0.49999 0.25199 1.00000 1.00000
  Pr5 Pr 0.16668 0.91555 0.33335 1.00000
  Pr6 Pr 0.16667 0.41780 0.33335 1.00000
  Tm1 Tm 0.66749 0.16749 0.33498 1.00000
  Tm2 Tm 0.33302 0.33302 0.66605 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66698 0.66698 0.33395 1.00000
  Tm5 Tm 0.33251 0.83251 0.66502 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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