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Pr4ThSb6

Alexandria ALEX

Alex-ID: agm006087445 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr4ThSb6
Alex-ID
agm006087445
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
746.49
ų
Cell a
4.5759
Å
Cell b
8.1029
Å
Cell c
20.9867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ThSb6
Pr
8.00 · 36.4%
Th
2.00 · 9.1%
Sb
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-0.8961
eV/atom
Corrected total energy
-122.2998
eV
Raw total energy
-122.2998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0782
eV
DOS at Fermi level
6.3956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_147_spg63

Decomposition

ThSb2 PrSb

Computed at

2023-10-08 04:55:56

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: agm006087445).

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 agm006087445
data_agm006087445
_cell_length_a     4.57593
_cell_length_b     8.10293
_cell_length_c     20.98671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40127
_cell_volume       746.48920
_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 0.85964 0.71929 0.54105 1.00000
  Pr2 Pr 0.40573 0.81146 0.13267 1.00000
  Pr3 Pr 0.14036 0.28071 0.45895 1.00000
  Pr4 Pr 0.59427 0.18854 0.86733 1.00000
  Pr5 Pr 0.85964 0.71929 0.95895 1.00000
  Pr6 Pr 0.14036 0.28071 0.04105 1.00000
  Pr7 Pr 0.59427 0.18854 0.63267 1.00000
  Pr8 Pr 0.40573 0.81146 0.36733 1.00000
  Th1 Th 0.66186 0.32372 0.25000 1.00000
  Th2 Th 0.33814 0.67628 0.75000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.04073 0.08146 0.31980 1.00000
  Sb4 Sb 0.95927 0.91854 0.68020 1.00000
  Sb5 Sb 0.95927 0.91854 0.81980 1.00000
  Sb6 Sb 0.04073 0.08146 0.18020 1.00000
  Sb7 Sb 0.76481 0.52963 0.40398 1.00000
  Sb8 Sb 0.23519 0.47037 0.59602 1.00000
  Sb9 Sb 0.23519 0.47037 0.90398 1.00000
  Sb10 Sb 0.76481 0.52963 0.09602 1.00000
  Sb11 Sb 0.29300 0.58600 0.25000 1.00000
  Sb12 Sb 0.70700 0.41400 0.75000 1.00000
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