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Rb2CrTe2

Alexandria ALEX

Alex-ID: agm005962987 · Space group: Ibam (#72)

Basic Information

Formula
Rb2CrTe2
Alex-ID
agm005962987
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
406.62
ų
Cell a
7.1429
Å
Cell b
7.6441
Å
Cell c
9.1007
Å
α angle
114.83
°
β angle
113.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrTe2
Rb
4.00 · 40.0%
Cr
2.00 · 20.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.6356
eV/atom
Corrected total energy
-42.0395
eV
Raw total energy
-42.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
5.5557
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2_1646_spg72

Decomposition

Rb2(CrTe2)3 Rb2Te Cr

Computed at

2023-08-03 14:52:55.403910

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: agm005962987).

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 agm005962987
data_agm005962987
_cell_length_a     7.14287
_cell_length_b     7.64406
_cell_length_c     9.10067
_cell_angle_alpha  114.83284
_cell_angle_beta   113.10621
_cell_angle_gamma  90.00000
_cell_volume       406.61502
_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 0.85659 0.68348 0.71319 1.00000
  Rb2 Rb 0.14341 0.31652 0.28681 1.00000
  Rb3 Rb 0.64341 0.97029 0.28681 1.00000
  Rb4 Rb 0.35659 0.02971 0.71319 1.00000
  Cr1 Cr 0.75000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.50000 0.00000 1.00000
  Te1 Te 0.39526 0.57529 0.79052 1.00000
  Te2 Te 0.60474 0.42471 0.20948 1.00000
  Te3 Te 0.10474 0.78476 0.20948 1.00000
  Te4 Te 0.89526 0.21524 0.79052 1.00000
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