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Th6ZrSb8

Alexandria ALEX

Alex-ID: agm072365007 · Space group: R-3 (#148)

Basic Information

Formula
Th6ZrSb8
Alex-ID
agm072365007
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
475.76
ų
Cell a
8.3136
Å
Cell b
8.3136
Å
Cell c
8.3136
Å
α angle
68.06
°
β angle
68.06
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6ZrSb8
Th
6.00 · 40.0%
Zr
1.00 · 6.7%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.7684
eV/atom
Corrected total energy
-97.5871
eV
Raw total energy
-97.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1686
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Zr7Sb4 Th3Sb4 ThSb

Computed at

2024-10-08 15:58:07.401543

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: agm072365007).

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 agm072365007
data_agm072365007
_cell_length_a     8.31356
_cell_length_b     8.31356
_cell_length_c     8.31356
_cell_angle_alpha  68.06330
_cell_angle_beta   68.06330
_cell_angle_gamma  68.06330
_cell_volume       475.76487
_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
  Th1 Th 0.07595 0.69643 0.46505 1.00000
  Th2 Th 0.46505 0.07595 0.69643 1.00000
  Th3 Th 0.69643 0.46505 0.07595 1.00000
  Th4 Th 0.92405 0.30357 0.53495 1.00000
  Th5 Th 0.53495 0.92405 0.30357 1.00000
  Th6 Th 0.30357 0.53495 0.92405 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33255 0.33255 0.33255 1.00000
  Sb2 Sb 0.66745 0.66745 0.66745 1.00000
  Sb3 Sb 0.82002 0.09348 0.35183 1.00000
  Sb4 Sb 0.35183 0.82002 0.09348 1.00000
  Sb5 Sb 0.09348 0.35183 0.82002 1.00000
  Sb6 Sb 0.17998 0.90652 0.64817 1.00000
  Sb7 Sb 0.64817 0.17998 0.90652 1.00000
  Sb8 Sb 0.90652 0.64817 0.17998 1.00000
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