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PrSm2Tm3

Alexandria ALEX

Alex-ID: agm040211507 · Space group: Cmmm (#65)

Basic Information

Formula
PrSm2Tm3
Alex-ID
agm040211507
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.04
ų
Cell a
8.0321
Å
Cell b
8.0321
Å
Cell c
4.9772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2Tm3
Pr
1.00 · 16.7%
Sm
2.00 · 33.3%
Tm
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-27.5080
eV
Raw total energy
-27.5080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.3960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2025-04-13 17:14:28

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: agm040211507).

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 agm040211507
data_agm040211507
_cell_length_a     8.03213
_cell_length_b     8.03213
_cell_length_c     4.97717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.04457
_cell_volume       193.04454
_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 0.00000 1.00000
  Sm1 Sm 0.33267 0.66733 0.00000 1.00000
  Sm2 Sm 0.66733 0.33267 0.00000 1.00000
  Tm1 Tm 0.83279 0.16721 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.16721 0.83279 0.50000 1.00000
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