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Th3Ge2Sb

Alexandria ALEX

Alex-ID: agm028811392 · Space group: C2/m (#12)

Basic Information

Formula
Th3Ge2Sb
Alex-ID
agm028811392
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.54
ų
Cell a
9.7859
Å
Cell b
9.7859
Å
Cell c
8.7896
Å
α angle
76.79
°
β angle
103.21
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ge2Sb
Th
6.00 · 50.0%
Ge
4.00 · 33.3%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.8398
eV/atom
Corrected total energy
-81.3257
eV
Raw total energy
-81.3257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
6.3791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

Th3Ge2Sb

Computed at

2024-12-10 20:04:51

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: agm028811392).

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 agm028811392
data_agm028811392
_cell_length_a     9.78588
_cell_length_b     9.78588
_cell_length_c     8.78960
_cell_angle_alpha  76.79354
_cell_angle_beta   103.20646
_cell_angle_gamma  154.24710
_cell_volume       355.53622
_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 0.33457 0.66543 0.92965 1.00000
  Th2 Th 0.66173 0.33827 0.59606 1.00000
  Th3 Th 0.66543 0.33457 0.07035 1.00000
  Th4 Th 0.99542 0.00458 0.24639 1.00000
  Th5 Th 0.00458 0.99542 0.75361 1.00000
  Th6 Th 0.33827 0.66173 0.40394 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.83125 0.16875 0.16507 1.00000
  Ge4 Ge 0.16875 0.83125 0.83493 1.00000
  Sb1 Sb 0.83321 0.16679 0.66499 1.00000
  Sb2 Sb 0.16679 0.83321 0.33501 1.00000
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