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Pr2SmTm8

Alexandria ALEX

Alex-ID: agm005993515 · Space group: C2/m (#12)

Basic Information

Formula
Pr2SmTm8
Alex-ID
agm005993515
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.15
ų
Cell a
6.5726
Å
Cell b
6.6409
Å
Cell c
8.8699
Å
α angle
99.27
°
β angle
111.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmTm8
Pr
2.00 · 18.2%
Sm
1.00 · 9.1%
Tm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
0.1790
eV/atom
Corrected total energy
-48.0947
eV
Raw total energy
-48.0947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_286_spg12

Decomposition

SmTm15 Sm2Tm7 Pr

Computed at

2023-09-29 15:17:59

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: agm005993515).

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 agm005993515
data_agm005993515
_cell_length_a     6.57259
_cell_length_b     6.64087
_cell_length_c     8.86991
_cell_angle_alpha  99.26612
_cell_angle_beta   111.74637
_cell_angle_gamma  90.00006
_cell_volume       354.15417
_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 0.75491 0.69093 0.50982 1.00000
  Pr2 Pr 0.24509 0.30907 0.49018 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.82508 0.40296 0.17287 1.00000
  Tm2 Tm 0.65221 0.59704 0.82713 1.00000
  Tm3 Tm 0.79877 0.19886 0.59755 1.00000
  Tm4 Tm 0.20123 0.80114 0.40245 1.00000
  Tm5 Tm 0.34779 0.40296 0.17287 1.00000
  Tm6 Tm 0.17492 0.59704 0.82713 1.00000
  Tm7 Tm 0.58813 0.90574 0.17626 1.00000
  Tm8 Tm 0.41187 0.09426 0.82374 1.00000
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