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ThZrGe

Alexandria ALEX

Alex-ID: agm002339826 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
ThZrGe
Alex-ID
agm002339826
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
224.21
ų
Cell a
3.9742
Å
Cell b
8.0712
Å
Cell c
8.0712
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZrGe
Ge
3.00 · 33.3%
Zr
3.00 · 33.3%
Th
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3667
eV/atom
Formation energy
-0.3034
eV/atom
Corrected total energy
-64.4945
eV
Raw total energy
-64.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.0940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

Zr5Ge3 Th2Zr3Ge4 Th

Computed at

2019-02-08 14:52:13

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: agm002339826).

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 agm002339826
data_agm002339826
_cell_length_a     3.97416
_cell_length_b     8.07123
_cell_length_c     8.07123
_cell_angle_alpha  120.00237
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.20527
_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
  Ge1 Ge 0.00000 0.33338 0.66659 1.00000
  Ge2 Ge 0.50000 0.00013 0.00013 1.00000
  Ge3 Ge 0.00000 0.66659 0.33338 1.00000
  Zr1 Zr 0.50000 0.99999 0.59114 1.00000
  Zr2 Zr 0.50000 0.40882 0.40882 1.00000
  Zr3 Zr 0.50000 0.59114 0.99999 1.00000
  Th1 Th 0.00000 0.73113 0.73113 1.00000
  Th2 Th 0.00000 0.26896 0.99991 1.00000
  Th3 Th 0.00000 0.99991 0.26896 1.00000
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