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ThAgGe

Alexandria ALEX

Alex-ID: agm005703440 · Space group: P2_1/m (#11)

Basic Information

Formula
ThAgGe
Alex-ID
agm005703440
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
408.74
ų
Cell a
4.4203
Å
Cell b
7.2949
Å
Cell c
12.6777
Å
α angle
89.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAgGe
Th
6.00 · 33.3%
Ag
6.00 · 33.3%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.4628
eV/atom
Corrected total energy
-97.6765
eV
Raw total energy
-97.6765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Ag ThGe

Computed at

2023-06-17 11:55:52.212452

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: agm005703440).

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 agm005703440
data_agm005703440
_cell_length_a     4.42030
_cell_length_b     7.29488
_cell_length_c     12.67768
_cell_angle_alpha  89.06277
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.74371
_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 0.75000 0.51954 0.37496 1.00000
  Th2 Th 0.25000 0.97859 0.69835 1.00000
  Th3 Th 0.75000 0.02141 0.30165 1.00000
  Th4 Th 0.75000 0.66319 0.07896 1.00000
  Th5 Th 0.25000 0.48046 0.62504 1.00000
  Th6 Th 0.25000 0.33681 0.92104 1.00000
  Ag1 Ag 0.25000 0.99662 0.09343 1.00000
  Ag2 Ag 0.25000 0.83625 0.45514 1.00000
  Ag3 Ag 0.75000 0.63578 0.80487 1.00000
  Ag4 Ag 0.75000 0.16375 0.54486 1.00000
  Ag5 Ag 0.25000 0.36422 0.19513 1.00000
  Ag6 Ag 0.75000 0.00338 0.90657 1.00000
  Ge1 Ge 0.25000 0.76416 0.90938 1.00000
  Ge2 Ge 0.75000 0.27127 0.75390 1.00000
  Ge3 Ge 0.75000 0.76811 0.57782 1.00000
  Ge4 Ge 0.75000 0.23584 0.09062 1.00000
  Ge5 Ge 0.25000 0.23189 0.42218 1.00000
  Ge6 Ge 0.25000 0.72873 0.24610 1.00000
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