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Pr(Sm2Tm3)2

Alexandria ALEX

Alex-ID: agm003663736 · Space group: I-42m (#121)

Basic Information

Formula
Pr(Sm2Tm3)2
Alex-ID
agm003663736
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
386.67
ų
Cell a
7.7806
Å
Cell b
7.7806
Å
Cell c
8.4301
Å
α angle
117.48
°
β angle
117.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Sm2Tm3)2
Pr
1.00 · 9.1%
Sm
4.00 · 36.4%
Tm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4691
eV/atom
Formation energy
0.4647
eV/atom
Corrected total energy
-45.3950
eV
Raw total energy
-45.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0175
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2022-04-08 12:50:24.151496

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: agm003663736).

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 agm003663736
data_agm003663736
_cell_length_a     7.78056
_cell_length_b     7.78056
_cell_length_c     8.43009
_cell_angle_alpha  117.48237
_cell_angle_beta   117.48237
_cell_angle_gamma  90.00000
_cell_volume       386.66981
_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 0.00000 1.00000
  Sm1 Sm 0.09716 0.75506 0.85222 1.00000
  Sm2 Sm 0.90284 0.90284 0.14778 1.00000
  Sm3 Sm 0.75506 0.09716 0.85222 1.00000
  Sm4 Sm 0.24494 0.24494 0.14778 1.00000
  Tm1 Tm 0.94298 0.42673 0.36971 1.00000
  Tm2 Tm 0.42673 0.94298 0.36971 1.00000
  Tm3 Tm 0.57327 0.57327 0.63029 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Tm5 Tm 0.05702 0.05702 0.63029 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
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