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PrSm2Tm5Th

Alexandria ALEX

Alex-ID: agm005166205 · Space group: I4/mcm (#140)

Basic Information

Formula
PrSm2Tm5Th
Alex-ID
agm005166205
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
574.55
ų
Cell a
8.6761
Å
Cell b
8.6761
Å
Cell c
9.7927
Å
α angle
116.29
°
β angle
116.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2Tm5Th
Pr
2.00 · 11.1%
Sm
4.00 · 22.2%
Tm
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3011
eV/atom
Formation energy
0.2925
eV/atom
Corrected total energy
-82.7567
eV
Raw total energy
-82.7567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrSm4 Sm2Tm7 Pr Tm2Th

Computed at

2023-01-19 13:54:38.097837

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: agm005166205).

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 agm005166205
data_agm005166205
_cell_length_a     8.67605
_cell_length_b     8.67605
_cell_length_c     9.79271
_cell_angle_alpha  116.29449
_cell_angle_beta   116.29449
_cell_angle_gamma  90.00000
_cell_volume       574.55375
_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 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.11558 0.38442 0.00000 1.00000
  Sm2 Sm 0.61558 0.11558 1.00000 1.00000
  Sm3 Sm 0.38442 0.88442 0.00000 1.00000
  Sm4 Sm 0.88442 0.61558 0.00000 1.00000
  Tm1 Tm 0.92585 0.42585 0.27476 1.00000
  Tm2 Tm 0.65109 0.15109 0.72524 1.00000
  Tm3 Tm 0.07415 0.57415 0.72524 1.00000
  Tm4 Tm 0.15109 0.07415 0.72524 1.00000
  Tm5 Tm 0.57415 0.65109 0.72524 1.00000
  Tm6 Tm 0.84891 0.92585 0.27476 1.00000
  Tm7 Tm 0.42585 0.34891 0.27476 1.00000
  Tm8 Tm 0.34891 0.84891 0.27476 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
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