ErBi2(Te2Rh)3

Alexandria ALEX

Alex-ID: agm071552936 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

ErBi2(Te2Rh)3

Alex-ID

agm071552936

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,325.67

Å³

Cell a

10.9853

Cell b

10.9853

Cell c

10.9853

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ErBi2(Te2Rh)3

4.00 · 8.3%

8.00 · 16.7%

24.00 · 50.0%

12.00 · 25.0%

Energy & Stability

Energy above hull

0.1374

eV/atom

Formation energy

-0.4590

eV/atom

Corrected total energy

-234.9508

Raw total energy

-234.9508

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

31.0688

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_632_spg212

Decomposition

Er2Te3 Bi2Te3 BiTeRh Te2Rh

Computed at

2024-09-10 12:34:37.645184

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: agm071552936).

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 agm071552936
data_agm071552936
_cell_length_a     10.98531
_cell_length_b     10.98531
_cell_length_c     10.98531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1325.67430
_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
  Er1 Er 0.12500 0.12500 0.12500 1.00000
  Er2 Er 0.37500 0.87500 0.62500 1.00000
  Er3 Er 0.87500 0.62500 0.37500 1.00000
  Er4 Er 0.62500 0.37500 0.87500 1.00000
  Bi1 Bi 0.34729 0.34729 0.34729 1.00000
  Bi2 Bi 0.15271 0.65271 0.84729 1.00000
  Bi3 Bi 0.65271 0.84729 0.15271 1.00000
  Bi4 Bi 0.84729 0.15271 0.65271 1.00000
  Bi5 Bi 0.59729 0.09729 0.40271 1.00000
  Bi6 Bi 0.90271 0.90271 0.90271 1.00000
  Bi7 Bi 0.09729 0.40271 0.59729 1.00000
  Bi8 Bi 0.40271 0.59729 0.09729 1.00000
  Te1 Te 0.35837 0.59929 0.60463 1.00000
  Te2 Te 0.14163 0.40071 0.10463 1.00000
  Te3 Te 0.64163 0.09929 0.89537 1.00000
  Te4 Te 0.85837 0.90071 0.39537 1.00000
  Te5 Te 0.60463 0.35837 0.59929 1.00000
  Te6 Te 0.10463 0.14163 0.40071 1.00000
  Te7 Te 0.89537 0.64163 0.09929 1.00000
  Te8 Te 0.39537 0.85837 0.90071 1.00000
  Te9 Te 0.59929 0.60463 0.35837 1.00000
  Te10 Te 0.40071 0.10463 0.14163 1.00000
  Te11 Te 0.09929 0.89537 0.64163 1.00000
  Te12 Te 0.90071 0.39537 0.85837 1.00000
  Te13 Te 0.84929 0.10837 0.14537 1.00000
  Te14 Te 0.65071 0.89163 0.64537 1.00000
  Te15 Te 0.34929 0.39163 0.85463 1.00000
  Te16 Te 0.15071 0.60837 0.35463 1.00000
  Te17 Te 0.60837 0.35463 0.15071 1.00000
  Te18 Te 0.39163 0.85463 0.34929 1.00000
  Te19 Te 0.89163 0.64537 0.65071 1.00000
  Te20 Te 0.10837 0.14537 0.84929 1.00000
  Te21 Te 0.85463 0.34929 0.39163 1.00000
  Te22 Te 0.35463 0.15071 0.60837 1.00000
  Te23 Te 0.14537 0.84929 0.10837 1.00000
  Te24 Te 0.64537 0.65071 0.89163 1.00000
  Rh1 Rh 0.12500 0.65765 0.59235 1.00000
  Rh2 Rh 0.37500 0.34235 0.09235 1.00000
  Rh3 Rh 0.87500 0.15765 0.90765 1.00000
  Rh4 Rh 0.62500 0.84235 0.40765 1.00000
  Rh5 Rh 0.59235 0.12500 0.65765 1.00000
  Rh6 Rh 0.09235 0.37500 0.34235 1.00000
  Rh7 Rh 0.90765 0.87500 0.15765 1.00000
  Rh8 Rh 0.40765 0.62500 0.84235 1.00000
  Rh9 Rh 0.65765 0.59235 0.12500 1.00000
  Rh10 Rh 0.34235 0.09235 0.37500 1.00000
  Rh11 Rh 0.15765 0.90765 0.87500 1.00000
  Rh12 Rh 0.84235 0.40765 0.62500 1.00000

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