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Pr2TmSn3

Alexandria ALEX

Alex-ID: agm012812480 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2TmSn3
Alex-ID
agm012812480
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.84
ų
Cell a
9.0985
Å
Cell b
9.0985
Å
Cell c
3.3990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2TmSn3
Pr
2.00 · 33.3%
Tm
1.00 · 16.7%
Sn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
-0.5939
eV/atom
Corrected total energy
-29.6111
eV
Raw total energy
-29.6111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0814
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Pr2Tm3Sn4 Pr3Sn4 PrSn

Computed at

2024-06-01 17:51:50.045244

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: agm012812480).

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 agm012812480
data_agm012812480
_cell_length_a     9.09850
_cell_length_b     9.09850
_cell_length_c     3.39900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.61509
_cell_volume       170.84367
_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 0.83125 0.16875 0.00000 1.00000
  Pr2 Pr 0.16875 0.83125 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.65950 0.34050 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.34050 0.65950 0.50000 1.00000
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