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YbThGe3

Alexandria ALEX

Alex-ID: agm002279151 · Space group: P6_3/mmc (#194)

Basic Information

Formula
YbThGe3
Alex-ID
agm002279151
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
265.22
ų
Cell a
6.6036
Å
Cell b
6.8103
Å
Cell c
6.8103
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbThGe3
Ge
6.00 · 60.0%
Yb
2.00 · 20.0%
Th
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3657
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-48.6906
eV
Raw total energy
-48.6906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.7888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

ThGe2 YbGe

Computed at

2019-01-08 04:04:32

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: agm002279151).

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 agm002279151
data_agm002279151
_cell_length_a     6.60361
_cell_length_b     6.81034
_cell_length_c     6.81031
_cell_angle_alpha  120.01041
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.21742
_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 0.75000 0.79016 0.58018 1.00000
  Ge2 Ge 0.25000 0.20986 0.79014 1.00000
  Ge3 Ge 0.75000 0.79014 0.20986 1.00000
  Ge4 Ge 0.25000 0.20984 0.41982 1.00000
  Ge5 Ge 0.25000 0.58018 0.79017 1.00000
  Ge6 Ge 0.75000 0.41982 0.20983 1.00000
  Yb1 Yb 0.75000 0.33332 0.66668 1.00000
  Yb2 Yb 0.25000 0.66668 0.33332 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
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