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Th3AgRu2

Alexandria ALEX

Alex-ID: agm002380366 · Space group: P4/mmm (#123)

Basic Information

Formula
Th3AgRu2
Alex-ID
agm002380366
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
142.96
ų
Cell a
3.5535
Å
Cell b
3.5535
Å
Cell c
11.3214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3AgRu2
Ru
2.00 · 33.3%
Ag
1.00 · 16.7%
Th
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-45.2154
eV
Raw total energy
-45.2154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9659
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Th7Ru3 ThAg2 ThRu

Computed at

2019-05-16 07:19:36

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: agm002380366).

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 agm002380366
data_agm002380366
_cell_length_a     3.55349
_cell_length_b     3.55349
_cell_length_c     11.32143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.95929
_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
  Ru1 Ru 0.50000 0.50000 0.83833 1.00000
  Ru2 Ru 0.50000 0.50000 0.16167 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.69079 1.00000
  Th3 Th 0.00000 0.00000 0.30921 1.00000
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