RbTm3(SeCl3)2

Alexandria ALEX

Alex-ID: agm071551894 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

RbTm3(SeCl3)2

Alex-ID

agm071551894

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,775.06

Å³

Cell a

12.1080

Cell b

12.1080

Cell c

12.1080

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbTm3(SeCl3)2

4.00 · 8.3%

12.00 · 25.0%

8.00 · 16.7%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0191

eV/atom

Formation energy

-2.4143

eV/atom

Corrected total energy

-231.4321

Raw total energy

-231.4321

Electronic Structure

Indirect band gap

3.4406

Direct band gap

3.4406

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_650_spg212

Decomposition

RbTm2Cl7 Rb3TmCl6 Tm2Se3

Computed at

2024-09-09 18:56:12.989878

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: agm071551894).

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 agm071551894
data_agm071551894
_cell_length_a     12.10795
_cell_length_b     12.10795
_cell_length_c     12.10795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1775.05590
_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
  Tm1 Tm 0.12500 0.57562 0.67438 1.00000
  Tm2 Tm 0.37500 0.42438 0.17438 1.00000
  Tm3 Tm 0.87500 0.07562 0.82562 1.00000
  Tm4 Tm 0.62500 0.92438 0.32562 1.00000
  Tm5 Tm 0.67438 0.12500 0.57562 1.00000
  Tm6 Tm 0.17438 0.37500 0.42438 1.00000
  Tm7 Tm 0.82562 0.87500 0.07562 1.00000
  Tm8 Tm 0.32562 0.62500 0.92438 1.00000
  Tm9 Tm 0.57562 0.67438 0.12500 1.00000
  Tm10 Tm 0.42438 0.17438 0.37500 1.00000
  Tm11 Tm 0.07562 0.82562 0.87500 1.00000
  Tm12 Tm 0.92438 0.32562 0.62500 1.00000
  Se1 Se 0.39877 0.39877 0.39877 1.00000
  Se2 Se 0.10123 0.60123 0.89877 1.00000
  Se3 Se 0.60123 0.89877 0.10123 1.00000
  Se4 Se 0.89877 0.10123 0.60123 1.00000
  Se5 Se 0.64877 0.14877 0.35123 1.00000
  Se6 Se 0.85123 0.85123 0.85123 1.00000
  Se7 Se 0.14877 0.35123 0.64877 1.00000
  Se8 Se 0.35123 0.64877 0.14877 1.00000
  Cl1 Cl 0.65880 0.10411 0.79766 1.00000
  Cl2 Cl 0.84120 0.89589 0.29766 1.00000
  Cl3 Cl 0.34120 0.60411 0.70234 1.00000
  Cl4 Cl 0.15880 0.39589 0.20234 1.00000
  Cl5 Cl 0.79766 0.65880 0.10411 1.00000
  Cl6 Cl 0.29766 0.84120 0.89589 1.00000
  Cl7 Cl 0.70234 0.34120 0.60411 1.00000
  Cl8 Cl 0.20234 0.15880 0.39589 1.00000
  Cl9 Cl 0.10411 0.79766 0.65880 1.00000
  Cl10 Cl 0.89589 0.29766 0.84120 1.00000
  Cl11 Cl 0.60411 0.70234 0.34120 1.00000
  Cl12 Cl 0.39589 0.20234 0.15880 1.00000
  Cl13 Cl 0.35411 0.40880 0.95234 1.00000
  Cl14 Cl 0.14589 0.59120 0.45234 1.00000
  Cl15 Cl 0.85411 0.09120 0.04766 1.00000
  Cl16 Cl 0.64589 0.90880 0.54766 1.00000
  Cl17 Cl 0.90880 0.54766 0.64589 1.00000
  Cl18 Cl 0.09120 0.04766 0.85411 1.00000
  Cl19 Cl 0.59120 0.45234 0.14589 1.00000
  Cl20 Cl 0.40880 0.95234 0.35411 1.00000
  Cl21 Cl 0.04766 0.85411 0.09120 1.00000
  Cl22 Cl 0.54766 0.64589 0.90880 1.00000
  Cl23 Cl 0.95234 0.35411 0.40880 1.00000
  Cl24 Cl 0.45234 0.14589 0.59120 1.00000

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