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RbSb(Te2Pb)2

Alexandria ALEX

Alex-ID: agm004870544 · Space group: Cm (#8)

Basic Information

Formula
RbSb(Te2Pb)2
Alex-ID
agm004870544
Elements
4
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
642.20
ų
Cell a
10.1163
Å
Cell b
9.3758
Å
Cell c
9.1533
Å
α angle
119.21
°
β angle
116.91
°
γ angle
91.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSb(Te2Pb)2
Rb
2.00 · 12.5%
Sb
2.00 · 12.5%
Te
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-56.9573
eV
Raw total energy
-56.9573
eV

Electronic Structure

Indirect band gap
0.8093
eV
Direct band gap
0.9773
eV
DOS at Fermi level
-0.2658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Rb3Sb7Te12 Rb3SbTe3 TePb

Computed at

2023-01-28 20:49:56.117365

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: agm004870544).

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 agm004870544
data_agm004870544
_cell_length_a     10.11629
_cell_length_b     9.37577
_cell_length_c     9.15330
_cell_angle_alpha  119.21299
_cell_angle_beta   116.91254
_cell_angle_gamma  91.20707
_cell_volume       642.19765
_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 0.01865 0.50985 0.01143 1.00000
  Rb2 Rb 0.01865 0.50981 0.51686 1.00000
  Sb1 Sb 0.45484 0.47916 0.46711 1.00000
  Sb2 Sb 0.90265 0.98178 0.94223 1.00000
  Te1 Te 0.30605 0.76097 0.03343 1.00000
  Te2 Te 0.73691 0.23524 0.48601 1.00000
  Te3 Te 0.31134 0.74296 0.52708 1.00000
  Te4 Te 0.74673 0.22723 0.98691 1.00000
  Te5 Te 0.74762 0.76417 0.99863 1.00000
  Te6 Te 0.74763 0.76413 0.51316 1.00000
  Te7 Te 0.29280 0.26083 0.51844 1.00000
  Te8 Te 0.29278 0.26083 0.03538 1.00000
  Pb1 Pb 0.50895 0.00301 0.01359 1.00000
  Pb2 Pb 0.50897 0.00307 0.49826 1.00000
  Pb3 Pb 0.92983 0.99919 0.46458 1.00000
  Pb4 Pb 0.47560 0.49776 0.98690 1.00000
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