RbEr3(TeCl3)2

Alexandria ALEX

Alex-ID: agm071482872 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

RbEr3(TeCl3)2

Alex-ID

agm071482872

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,898.31

Å³

Cell a

12.3819

Cell b

12.3819

Cell c

12.3819

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbEr3(TeCl3)2

4.00 · 8.3%

12.00 · 25.0%

8.00 · 16.7%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0268

eV/atom

Formation energy

-2.2758

eV/atom

Corrected total energy

-223.0886

Raw total energy

-223.0886

Electronic Structure

Indirect band gap

2.5902

Direct band gap

2.6063

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_632_spg212

Decomposition

RbEr2Cl7 Rb3ErCl6 Er2Te3

Computed at

2024-09-09 19:40:16.074881

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: agm071482872).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071482872
data_agm071482872
_cell_length_a     12.38194
_cell_length_b     12.38194
_cell_length_c     12.38194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1898.30651
_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 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.37500 0.87500 0.62500 1.00000
  Rb3 Rb 0.87500 0.62500 0.37500 1.00000
  Rb4 Rb 0.62500 0.37500 0.87500 1.00000
  Er1 Er 0.12500 0.57681 0.67319 1.00000
  Er2 Er 0.37500 0.42319 0.17319 1.00000
  Er3 Er 0.87500 0.07681 0.82681 1.00000
  Er4 Er 0.62500 0.92319 0.32681 1.00000
  Er5 Er 0.67319 0.12500 0.57681 1.00000
  Er6 Er 0.17319 0.37500 0.42319 1.00000
  Er7 Er 0.82681 0.87500 0.07681 1.00000
  Er8 Er 0.32681 0.62500 0.92319 1.00000
  Er9 Er 0.57681 0.67319 0.12500 1.00000
  Er10 Er 0.42319 0.17319 0.37500 1.00000
  Er11 Er 0.07681 0.82681 0.87500 1.00000
  Er12 Er 0.92319 0.32681 0.62500 1.00000
  Te1 Te 0.41125 0.41125 0.41125 1.00000
  Te2 Te 0.08875 0.58875 0.91125 1.00000
  Te3 Te 0.58875 0.91125 0.08875 1.00000
  Te4 Te 0.91125 0.08875 0.58875 1.00000
  Te5 Te 0.66125 0.16125 0.33875 1.00000
  Te6 Te 0.83875 0.83875 0.83875 1.00000
  Te7 Te 0.16125 0.33875 0.66125 1.00000
  Te8 Te 0.33875 0.66125 0.16125 1.00000
  Cl1 Cl 0.66299 0.10896 0.79512 1.00000
  Cl2 Cl 0.83701 0.89104 0.29512 1.00000
  Cl3 Cl 0.33701 0.60896 0.70488 1.00000
  Cl4 Cl 0.16299 0.39104 0.20488 1.00000
  Cl5 Cl 0.79512 0.66299 0.10896 1.00000
  Cl6 Cl 0.29512 0.83701 0.89104 1.00000
  Cl7 Cl 0.70488 0.33701 0.60896 1.00000
  Cl8 Cl 0.20488 0.16299 0.39104 1.00000
  Cl9 Cl 0.10896 0.79512 0.66299 1.00000
  Cl10 Cl 0.89104 0.29512 0.83701 1.00000
  Cl11 Cl 0.60896 0.70488 0.33701 1.00000
  Cl12 Cl 0.39104 0.20488 0.16299 1.00000
  Cl13 Cl 0.35896 0.41299 0.95488 1.00000
  Cl14 Cl 0.14104 0.58701 0.45488 1.00000
  Cl15 Cl 0.85896 0.08701 0.04512 1.00000
  Cl16 Cl 0.64104 0.91299 0.54512 1.00000
  Cl17 Cl 0.91299 0.54512 0.64104 1.00000
  Cl18 Cl 0.08701 0.04512 0.85896 1.00000
  Cl19 Cl 0.58701 0.45488 0.14104 1.00000
  Cl20 Cl 0.41299 0.95488 0.35896 1.00000
  Cl21 Cl 0.04512 0.85896 0.08701 1.00000
  Cl22 Cl 0.54512 0.64104 0.91299 1.00000
  Cl23 Cl 0.95488 0.35896 0.41299 1.00000
  Cl24 Cl 0.45488 0.14104 0.58701 1.00000

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