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Rb2LaAlTe4

Alexandria ALEX

Alex-ID: agm004870569 · Space group: Imma (#74)

Basic Information

Formula
Rb2LaAlTe4
Alex-ID
agm004870569
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
596.44
ų
Cell a
9.4762
Å
Cell b
9.4762
Å
Cell c
9.8191
Å
α angle
121.19
°
β angle
121.19
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LaAlTe4
Rb
4.00 · 25.0%
La
2.00 · 12.5%
Al
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2059
eV/atom
Formation energy
-0.9466
eV/atom
Corrected total energy
-61.4946
eV
Raw total energy
-61.4946
eV

Electronic Structure

Indirect band gap
0.0348
eV
Direct band gap
0.0348
eV
DOS at Fermi level
1.3369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

RbLaTe2 RbAlTe2

Computed at

2022-07-12 09:36:40.114951

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: agm004870569).

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 agm004870569
data_agm004870569
_cell_length_a     9.47618
_cell_length_b     9.47618
_cell_length_c     9.81909
_cell_angle_alpha  121.18619
_cell_angle_beta   121.18627
_cell_angle_gamma  90.64337
_cell_volume       596.44205
_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
  La1 La 0.00000 0.50000 0.00001 1.00000
  La2 La 1.00000 0.50000 0.49999 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.20349 0.75695 0.98011 1.00000
  Te2 Te 0.74304 0.29651 0.51989 1.00000
  Te3 Te 0.25695 0.70348 0.48011 1.00000
  Te4 Te 0.79653 0.24305 0.01989 1.00000
  Te5 Te 0.75912 0.74279 0.94426 1.00000
  Te6 Te 0.75720 0.74088 0.55575 1.00000
  Te7 Te 0.24279 0.25912 0.44425 1.00000
  Te8 Te 0.24088 0.25721 0.05575 1.00000
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