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Rb4AlTe4

Alexandria ALEX

Alex-ID: agm006038331 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Rb4AlTe4
Alex-ID
agm006038331
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
823.85
ų
Cell a
7.6818
Å
Cell b
10.3560
Å
Cell c
10.3560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4AlTe4
Rb
8.00 · 44.4%
Al
2.00 · 11.1%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.8573
eV/atom
Corrected total energy
-55.7971
eV
Raw total energy
-55.7971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4852
Total magnetisation
2.3015
μB

Additional Information

Prototype ID

AB4C4_190_spg86

Decomposition

Rb3AlTe3 RbTe

Computed at

2023-08-10 20:39:49.330185

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: agm006038331).

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 agm006038331
data_agm006038331
_cell_length_a     7.68184
_cell_length_b     10.35599
_cell_length_c     10.35600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       823.85183
_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 0.33164 0.26867 0.99950 1.00000
  Rb2 Rb 0.83164 0.50050 0.76867 1.00000
  Rb3 Rb 0.33164 0.73133 0.00050 1.00000
  Rb4 Rb 0.16836 0.23133 0.50050 1.00000
  Rb5 Rb 0.66836 0.99950 0.73133 1.00000
  Rb6 Rb 0.16836 0.76867 0.49950 1.00000
  Rb7 Rb 0.83164 0.49950 0.23133 1.00000
  Rb8 Rb 0.66836 0.00050 0.26867 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.67943 0.71755 0.49946 1.00000
  Te2 Te 0.67943 0.28245 0.50054 1.00000
  Te3 Te 0.17943 0.99946 0.78245 1.00000
  Te4 Te 0.82057 0.21755 0.99946 1.00000
  Te5 Te 0.82057 0.78245 0.00054 1.00000
  Te6 Te 0.32057 0.49946 0.28245 1.00000
  Te7 Te 0.32057 0.50054 0.71755 1.00000
  Te8 Te 0.17943 0.00054 0.21755 1.00000
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