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ThTeRu

Alexandria ALEX

Alex-ID: agm003609010 · Space group: Fmm2 (#42)

Basic Information

Formula
ThTeRu
Alex-ID
agm003609010
Elements
3
Sites
6
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
167.87
ų
Cell a
3.9600
Å
Cell b
3.9553
Å
Cell c
12.5474
Å
α angle
119.24
°
β angle
101.79
°
γ angle
84.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTeRu
Th
2.00 · 33.3%
Te
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
-0.5651
eV/atom
Corrected total energy
-43.0701
eV
Raw total energy
-43.0701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
3.9624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7900_spg69

Decomposition

Th7Te12 Th2TeRu Ru

Computed at

2023-03-26 17:27:24.244178

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: agm003609010).

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 agm003609010
data_agm003609010
_cell_length_a     3.95999
_cell_length_b     3.95530
_cell_length_c     12.54735
_cell_angle_alpha  119.23959
_cell_angle_beta   101.78867
_cell_angle_gamma  84.43513
_cell_volume       167.86949
_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 0.20417 0.85029 0.96511 1.00000
  Th2 Th 0.40784 0.45911 0.37049 1.00000
  Te1 Te 0.98257 0.18980 0.52298 1.00000
  Te2 Te 0.62582 0.12327 0.81263 1.00000
  Ru1 Ru 0.89313 0.98634 0.16783 1.00000
  Ru2 Ru 0.47374 0.56847 0.16779 1.00000
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