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PrSm(TmIn)2

Alexandria ALEX

Alex-ID: agm093602428 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
PrSm(TmIn)2
Alex-ID
agm093602428
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.93
ų
Cell a
5.4354
Å
Cell b
5.4354
Å
Cell c
6.7980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm(TmIn)2
Pr
1.00 · 16.7%
Sm
1.00 · 16.7%
Tm
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.3250
eV/atom
Corrected total energy
-25.9399
eV
Raw total energy
-25.9399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Sm3TmIn2 Pr2SmIn3 SmTm3In2 Pr5SmIn2

Computed at

2025-04-13 22:25:06

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: agm093602428).

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 agm093602428
data_agm093602428
_cell_length_a     5.43542
_cell_length_b     5.43542
_cell_length_c     6.79803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.93239
_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 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33333 0.66667 0.75399 1.00000
  Tm2 Tm 0.66667 0.33333 0.24601 1.00000
  In1 In 0.33333 0.66667 0.24790 1.00000
  In2 In 0.66667 0.33333 0.75210 1.00000
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