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Pr3Tm2ThSb6

Alexandria ALEX

Alex-ID: agm045494591 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Tm2ThSb6
Alex-ID
agm045494591
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.34
ų
Cell a
7.7482
Å
Cell b
7.7482
Å
Cell c
7.7761
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tm2ThSb6
Pr
3.00 · 25.0%
Tm
2.00 · 16.7%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.1081
eV/atom
Corrected total energy
-68.7492
eV
Raw total energy
-68.7492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Pr3ThSb4 TmSb

Computed at

2025-02-28 19:14:03

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: agm045494591).

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 agm045494591
data_agm045494591
_cell_length_a     7.74823
_cell_length_b     7.74823
_cell_length_c     7.77606
_cell_angle_alpha  80.41052
_cell_angle_beta   99.58948
_cell_angle_gamma  60.03137
_cell_volume       381.33635
_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 0.16453 0.16453 0.50000 1.00000
  Pr2 Pr 0.83547 0.83547 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33275 0.33275 0.00000 1.00000
  Tm2 Tm 0.66725 0.66725 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.41908 0.91990 0.24000 1.00000
  Sb2 Sb 0.26027 0.73973 0.76272 1.00000
  Sb3 Sb 0.58092 0.08010 0.76000 1.00000
  Sb4 Sb 0.08010 0.58092 0.24000 1.00000
  Sb5 Sb 0.73973 0.26027 0.23728 1.00000
  Sb6 Sb 0.91990 0.41908 0.76000 1.00000
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