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Rb2CaTe2

Alexandria ALEX

Alex-ID: agm005962981 · Space group: Ibam (#72)

Basic Information

Formula
Rb2CaTe2
Alex-ID
agm005962981
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
473.42
ų
Cell a
7.6508
Å
Cell b
8.4886
Å
Cell c
9.2620
Å
α angle
117.27
°
β angle
114.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaTe2
Rb
4.00 · 40.0%
Ca
2.00 · 20.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.2278
eV/atom
Corrected total energy
-32.7194
eV
Raw total energy
-32.7194
eV

Electronic Structure

Indirect band gap
2.1084
eV
Direct band gap
2.4324
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Rb6CaTe4 CaTe

Computed at

2023-08-03 11:15:02.602631

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: agm005962981).

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 agm005962981
data_agm005962981
_cell_length_a     7.65077
_cell_length_b     8.48863
_cell_length_c     9.26204
_cell_angle_alpha  117.27414
_cell_angle_beta   114.39462
_cell_angle_gamma  90.00000
_cell_volume       473.41711
_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 0.85469 0.70932 0.70938 1.00000
  Rb2 Rb 0.14531 0.29068 0.29062 1.00000
  Rb3 Rb 0.64531 0.99993 0.29062 1.00000
  Rb4 Rb 0.35469 0.00007 0.70938 1.00000
  Ca1 Ca 0.75000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.50000 0.00000 1.00000
  Te1 Te 0.39303 0.60664 0.78606 1.00000
  Te2 Te 0.60697 0.39336 0.21394 1.00000
  Te3 Te 0.10697 0.82059 0.21394 1.00000
  Te4 Te 0.89303 0.17941 0.78606 1.00000
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