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Pr(Sm2Tm)2

Alexandria ALEX

Alex-ID: agm024159286 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr(Sm2Tm)2
Alex-ID
agm024159286
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.82
ų
Cell a
6.2221
Å
Cell b
6.2221
Å
Cell c
8.0538
Å
α angle
82.59
°
β angle
97.41
°
γ angle
131.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Sm2Tm)2
Pr
1.00 · 14.3%
Sm
4.00 · 57.1%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-32.4651
eV
Raw total energy
-32.4651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_159_spg65

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2025-05-27 18:51:47

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: agm024159286).

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 agm024159286
data_agm024159286
_cell_length_a     6.22206
_cell_length_b     6.22206
_cell_length_c     8.05382
_cell_angle_alpha  82.59103
_cell_angle_beta   97.40897
_cell_angle_gamma  131.59987
_cell_volume       230.81883
_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 0.28564 0.71436 0.35670 1.00000
  Sm2 Sm 0.71436 0.28564 0.64330 1.00000
  Sm3 Sm 0.85752 0.14248 0.07103 1.00000
  Sm4 Sm 0.14248 0.85752 0.92897 1.00000
  Tm1 Tm 0.42792 0.57208 0.78876 1.00000
  Tm2 Tm 0.57208 0.42792 0.21124 1.00000
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