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Pr4Sm3Th2

Alexandria ALEX

Alex-ID: agm005652674 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Sm3Th2
Alex-ID
agm005652674
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.26
ų
Cell a
3.6758
Å
Cell b
9.8145
Å
Cell c
9.7358
Å
α angle
115.03
°
β angle
100.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm3Th2
Pr
4.00 · 44.4%
Sm
3.00 · 33.3%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-47.8996
eV
Raw total energy
-47.8996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

SmTh4 Pr PrSm4

Computed at

2023-06-28 00:41:37.918616

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: agm005652674).

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 agm005652674
data_agm005652674
_cell_length_a     3.67578
_cell_length_b     9.81448
_cell_length_c     9.73582
_cell_angle_alpha  115.03085
_cell_angle_beta   100.88138
_cell_angle_gamma  90.00000
_cell_volume       311.25764
_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 0.81603 0.67782 0.63206 1.00000
  Pr2 Pr 0.18397 0.32218 0.36794 1.00000
  Pr3 Pr 0.48480 0.67133 0.96960 1.00000
  Pr4 Pr 0.51520 0.32867 0.03040 1.00000
  Sm1 Sm 0.84849 0.32238 0.69698 1.00000
  Sm2 Sm 0.15151 0.67762 0.30302 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.66913 0.99925 0.33826 1.00000
  Th2 Th 0.33087 0.00075 0.66174 1.00000
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