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PrSm6Tm5

Alexandria ALEX

Alex-ID: agm006118922 · Space group: Cmmm (#65)

Basic Information

Formula
PrSm6Tm5
Alex-ID
agm006118922
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
387.87
ų
Cell a
5.0641
Å
Cell b
8.0052
Å
Cell c
10.0857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm6Tm5
Pr
1.00 · 8.3%
Tm
5.00 · 41.7%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-55.1924
eV
Raw total energy
-55.1924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.0510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

SmTm2 Sm2Tm7 PrSm4

Computed at

2023-09-04 01:30:31.280938

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: agm006118922).

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 agm006118922
data_agm006118922
_cell_length_a     5.06405
_cell_length_b     8.00517
_cell_length_c     10.08570
_cell_angle_alpha  89.99976
_cell_angle_beta   89.99923
_cell_angle_gamma  71.56075
_cell_volume       387.86912
_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 0.33343 0.33313 0.50000 1.00000
  Tm2 Tm 0.66846 0.66309 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33154 0.33691 0.00000 1.00000
  Tm5 Tm 0.66657 0.66687 0.50000 1.00000
  Sm1 Sm 0.16708 0.66583 0.25216 1.00000
  Sm2 Sm 0.16708 0.66583 0.74784 1.00000
  Sm3 Sm 0.49997 0.00000 0.74690 1.00000
  Sm4 Sm 0.50003 0.00000 0.25310 1.00000
  Sm5 Sm 0.83292 0.33417 0.25216 1.00000
  Sm6 Sm 0.83292 0.33417 0.74784 1.00000
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