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RbErTeCl2O3

Alexandria ALEX

Alex-ID: agm010886115 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbErTeCl2O3
Alex-ID
agm010886115
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
404.48
ų
Cell a
6.7207
Å
Cell b
7.0798
Å
Cell c
9.0107
Å
α angle
98.74
°
β angle
107.35
°
γ angle
87.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbErTeCl2O3
Rb
2.00 · 12.5%
Er
2.00 · 12.5%
Te
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4957
eV/atom
Corrected total energy
-92.0358
eV
Raw total energy
-87.8220
eV

Electronic Structure

Indirect band gap
3.8384
eV
Direct band gap
3.8881
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

RbErTeCl2O3

Computed at

2024-05-05 00:45:54.271463

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: agm010886115).

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 agm010886115
data_agm010886115
_cell_length_a     6.72071
_cell_length_b     7.07976
_cell_length_c     9.01066
_cell_angle_alpha  98.73595
_cell_angle_beta   107.34945
_cell_angle_gamma  87.66815
_cell_volume       404.47780
_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 0.73114 0.71779 0.61348 1.00000
  Rb2 Rb 0.26886 0.28221 0.38652 1.00000
  Er1 Er 0.63219 0.25200 0.02643 1.00000
  Er2 Er 0.36781 0.74800 0.97357 1.00000
  Te1 Te 0.89406 0.75020 0.10328 1.00000
  Te2 Te 0.10594 0.24980 0.89672 1.00000
  Cl1 Cl 0.74219 0.33115 0.33753 1.00000
  Cl2 Cl 0.25781 0.66885 0.66247 1.00000
  Cl3 Cl 0.39762 0.82182 0.28004 1.00000
  Cl4 Cl 0.60238 0.17818 0.71996 1.00000
  O1 O 0.67641 0.56717 0.00965 1.00000
  O2 O 0.32359 0.43283 0.99035 1.00000
  O3 O 0.68752 0.93769 0.04263 1.00000
  O4 O 0.31248 0.06231 0.95737 1.00000
  O5 O 0.98293 0.26418 0.05934 1.00000
  O6 O 0.01707 0.73582 0.94066 1.00000
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