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Pr(SmTm2)2

Alexandria ALEX

Alex-ID: agm015355209 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr(SmTm2)2
Alex-ID
agm015355209
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.08
ų
Cell a
19.9176
Å
Cell b
19.9176
Å
Cell c
19.9176
Å
α angle
10.41
°
β angle
10.41
°
γ angle
10.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(SmTm2)2
Pr
1.00 · 14.3%
Sm
2.00 · 28.6%
Tm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0308
eV/atom
Corrected total energy
-31.9011
eV
Raw total energy
-31.9011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1076_spg166

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2025-01-16 02:17:13

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: agm015355209).

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 agm015355209
data_agm015355209
_cell_length_a     19.91757
_cell_length_b     19.91757
_cell_length_c     19.91757
_cell_angle_alpha  10.41126
_cell_angle_beta   10.41126
_cell_angle_gamma  10.41126
_cell_volume       224.08292
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.40430 0.40430 0.40430 1.00000
  Sm2 Sm 0.59570 0.59570 0.59570 1.00000
  Tm1 Tm 0.31037 0.31037 0.31037 1.00000
  Tm2 Tm 0.11845 0.11845 0.11845 1.00000
  Tm3 Tm 0.68963 0.68963 0.68963 1.00000
  Tm4 Tm 0.88155 0.88155 0.88155 1.00000
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