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Pr2Sm2Tm3

Alexandria ALEX

Alex-ID: agm009714902 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm2Tm3
Alex-ID
agm009714902
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.16
ų
Cell a
6.2213
Å
Cell b
6.2213
Å
Cell c
10.7474
Å
α angle
84.39
°
β angle
95.61
°
γ angle
146.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Tm3
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-32.2645
eV
Raw total energy
-32.2645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_243_spg12

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2025-06-26 15:33:47

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: agm009714902).

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 agm009714902
data_agm009714902
_cell_length_a     6.22129
_cell_length_b     6.22129
_cell_length_c     10.74743
_cell_angle_alpha  84.39125
_cell_angle_beta   95.60875
_cell_angle_gamma  146.37288
_cell_volume       229.15625
_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 0.42972 0.57028 0.71352 1.00000
  Pr2 Pr 0.57028 0.42972 0.28648 1.00000
  Sm1 Sm 0.71346 0.28654 0.85538 1.00000
  Sm2 Sm 0.28654 0.71346 0.14462 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.14440 0.85560 0.57072 1.00000
  Tm3 Tm 0.85560 0.14440 0.42928 1.00000
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