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Rb2TeHAu

Alexandria ALEX

Alex-ID: agm005010780 · Space group: Imm2 (#44)

Basic Information

Formula
Rb2TeHAu
Alex-ID
agm005010780
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
161.53
ų
Cell a
5.8870
Å
Cell b
3.7527
Å
Cell c
8.1021
Å
α angle
103.39
°
β angle
111.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TeHAu
Rb
2.00 · 40.0%
Te
1.00 · 20.0%
H
1.00 · 20.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3058
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-13.3675
eV
Raw total energy
-13.3675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0876
eV
DOS at Fermi level
3.0495
Total magnetisation
0.2112
μB

Additional Information

Prototype ID

ABCD2_1820_spg44

Decomposition

Rb3Te2Au RbH2Au

Computed at

2022-07-04 08:24:41.895926

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: agm005010780).

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 agm005010780
data_agm005010780
_cell_length_a     5.88698
_cell_length_b     3.75268
_cell_length_c     8.10206
_cell_angle_alpha  103.39060
_cell_angle_beta   111.30308
_cell_angle_gamma  90.00000
_cell_volume       161.52611
_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 0.21643 0.21643 0.43285 1.00000
  Rb2 Rb 0.91628 0.91628 0.83256 1.00000
  Te1 Te 0.47603 0.47603 0.95206 1.00000
  H1 H 0.69528 0.19528 0.39056 1.00000
  Au1 Au 0.67906 0.67906 0.35811 1.00000
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