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Rb2ThCuTe4

Alexandria ALEX

Alex-ID: agm004869934 · Space group: Imma (#74)

Basic Information

Formula
Rb2ThCuTe4
Alex-ID
agm004869934
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
606.12
ų
Cell a
9.6432
Å
Cell b
9.6433
Å
Cell c
9.4471
Å
α angle
119.29
°
β angle
119.29
°
γ angle
94.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ThCuTe4
Rb
4.00 · 25.0%
Th
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
-0.7395
eV/atom
Corrected total energy
-63.9998
eV
Raw total energy
-63.9998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.5980
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Rb2ThTe3 Rb2Te3 RbThCuTe3 Rb(CuTe)2

Computed at

2022-07-13 16:53:46.823852

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: agm004869934).

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 agm004869934
data_agm004869934
_cell_length_a     9.64325
_cell_length_b     9.64325
_cell_length_c     9.44714
_cell_angle_alpha  119.29002
_cell_angle_beta   119.29011
_cell_angle_gamma  94.64190
_cell_volume       606.11937
_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
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.50000 0.00001 1.00000
  Th2 Th 1.00000 0.50000 0.49999 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.22651 0.71656 0.97139 1.00000
  Te2 Te 0.78343 0.27350 0.52861 1.00000
  Te3 Te 0.21656 0.72649 0.47139 1.00000
  Te4 Te 0.77351 0.28344 0.02861 1.00000
  Te5 Te 0.77527 0.72806 0.93083 1.00000
  Te6 Te 0.77194 0.72473 0.56917 1.00000
  Te7 Te 0.22806 0.27528 0.43083 1.00000
  Te8 Te 0.22473 0.27194 0.06917 1.00000
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