CsTm3(TeCl3)2

Alexandria ALEX

Alex-ID: agm071551713 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

CsTm3(TeCl3)2

Alex-ID

agm071551713

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,968.00

Å³

Cell a

12.5317

Cell b

12.5317

Cell c

12.5317

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsTm3(TeCl3)2

4.00 · 8.3%

12.00 · 25.0%

8.00 · 16.7%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0201

eV/atom

Formation energy

-2.2897

eV/atom

Corrected total energy

-222.2165

Raw total energy

-222.2165

Electronic Structure

Indirect band gap

2.7344

Direct band gap

2.7525

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_650_spg212

Decomposition

CsTm2Cl7 Cs3Tm2Cl9 Tm2Te3

Computed at

2024-09-09 19:32:45.409348

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: agm071551713).

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 agm071551713
data_agm071551713
_cell_length_a     12.53166
_cell_length_b     12.53166
_cell_length_c     12.53166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1968.00177
_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
  Cs1 Cs 0.12500 0.12500 0.12500 1.00000
  Cs2 Cs 0.37500 0.87500 0.62500 1.00000
  Cs3 Cs 0.87500 0.62500 0.37500 1.00000
  Cs4 Cs 0.62500 0.37500 0.87500 1.00000
  Tm1 Tm 0.12500 0.56574 0.68426 1.00000
  Tm2 Tm 0.37500 0.43426 0.18426 1.00000
  Tm3 Tm 0.87500 0.06574 0.81574 1.00000
  Tm4 Tm 0.62500 0.93426 0.31574 1.00000
  Tm5 Tm 0.68426 0.12500 0.56574 1.00000
  Tm6 Tm 0.18426 0.37500 0.43426 1.00000
  Tm7 Tm 0.81574 0.87500 0.06574 1.00000
  Tm8 Tm 0.31574 0.62500 0.93426 1.00000
  Tm9 Tm 0.56574 0.68426 0.12500 1.00000
  Tm10 Tm 0.43426 0.18426 0.37500 1.00000
  Tm11 Tm 0.06574 0.81574 0.87500 1.00000
  Tm12 Tm 0.93426 0.31574 0.62500 1.00000
  Te1 Te 0.41762 0.41762 0.41762 1.00000
  Te2 Te 0.08238 0.58238 0.91762 1.00000
  Te3 Te 0.58238 0.91762 0.08238 1.00000
  Te4 Te 0.91762 0.08238 0.58238 1.00000
  Te5 Te 0.66762 0.16762 0.33238 1.00000
  Te6 Te 0.83238 0.83238 0.83238 1.00000
  Te7 Te 0.16762 0.33238 0.66762 1.00000
  Te8 Te 0.33238 0.66762 0.16762 1.00000
  Cl1 Cl 0.66890 0.10165 0.77910 1.00000
  Cl2 Cl 0.83110 0.89835 0.27910 1.00000
  Cl3 Cl 0.33110 0.60165 0.72090 1.00000
  Cl4 Cl 0.16890 0.39835 0.22090 1.00000
  Cl5 Cl 0.77910 0.66890 0.10165 1.00000
  Cl6 Cl 0.27910 0.83110 0.89835 1.00000
  Cl7 Cl 0.72090 0.33110 0.60165 1.00000
  Cl8 Cl 0.22090 0.16890 0.39835 1.00000
  Cl9 Cl 0.10165 0.77910 0.66890 1.00000
  Cl10 Cl 0.89835 0.27910 0.83110 1.00000
  Cl11 Cl 0.60165 0.72090 0.33110 1.00000
  Cl12 Cl 0.39835 0.22090 0.16890 1.00000
  Cl13 Cl 0.35165 0.41890 0.97090 1.00000
  Cl14 Cl 0.14835 0.58110 0.47090 1.00000
  Cl15 Cl 0.85165 0.08110 0.02910 1.00000
  Cl16 Cl 0.64835 0.91890 0.52910 1.00000
  Cl17 Cl 0.91890 0.52910 0.64835 1.00000
  Cl18 Cl 0.08110 0.02910 0.85165 1.00000
  Cl19 Cl 0.58110 0.47090 0.14835 1.00000
  Cl20 Cl 0.41890 0.97090 0.35165 1.00000
  Cl21 Cl 0.02910 0.85165 0.08110 1.00000
  Cl22 Cl 0.52910 0.64835 0.91890 1.00000
  Cl23 Cl 0.97090 0.35165 0.41890 1.00000
  Cl24 Cl 0.47090 0.14835 0.58110 1.00000

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