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KRb3(ThTe3)2

Alexandria ALEX

Alex-ID: agm044176792 · Space group: C2/m (#12)

Basic Information

Formula
KRb3(ThTe3)2
Alex-ID
agm044176792
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
507.25
ų
Cell a
8.2873
Å
Cell b
8.2873
Å
Cell c
8.9749
Å
α angle
81.05
°
β angle
81.05
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb3(ThTe3)2
K
1.00 · 8.3%
Rb
3.00 · 25.0%
Th
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2451
eV/atom
Corrected total energy
-52.6411
eV
Raw total energy
-52.6411
eV

Electronic Structure

Indirect band gap
2.0966
eV
Direct band gap
2.1047
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

KRb3(ThTe3)2

Computed at

2024-08-25 00:05:45.084120

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: agm044176792).

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 agm044176792
data_agm044176792
_cell_length_a     8.28731
_cell_length_b     8.28731
_cell_length_c     8.97494
_cell_angle_alpha  81.05068
_cell_angle_beta   81.05068
_cell_angle_gamma  120.01135
_cell_volume       507.25299
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.84407 0.15593 0.00000 1.00000
  Rb2 Rb 0.15593 0.84407 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.66775 0.33225 0.50000 1.00000
  Th2 Th 0.33225 0.66775 0.50000 1.00000
  Te1 Te 0.56134 0.92965 0.70783 1.00000
  Te2 Te 0.70205 0.70205 0.29563 1.00000
  Te3 Te 0.43866 0.07035 0.29217 1.00000
  Te4 Te 0.92965 0.56134 0.70783 1.00000
  Te5 Te 0.29795 0.29795 0.70437 1.00000
  Te6 Te 0.07035 0.43866 0.29217 1.00000
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