CsEr3(SeI3)2

Alexandria ALEX

Alex-ID: agm071507449 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

CsEr3(SeI3)2

Alex-ID

agm071507449

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

2,267.72

Å³

Cell a

13.1380

Cell b

13.1380

Cell c

13.1380

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsEr3(SeI3)2

4.00 · 8.3%

12.00 · 25.0%

8.00 · 16.7%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0349

eV/atom

Formation energy

-1.5397

eV/atom

Corrected total energy

-197.2129

Raw total energy

-197.2129

Electronic Structure

Indirect band gap

2.8784

Direct band gap

2.8784

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_648_spg212

Decomposition

Cs3Er2I9 ErSeI ErI3

Computed at

2024-09-10 12:53:13.209596

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: agm071507449).

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 agm071507449
data_agm071507449
_cell_length_a     13.13802
_cell_length_b     13.13802
_cell_length_c     13.13802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2267.72308
_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
  Er1 Er 0.12500 0.57765 0.67235 1.00000
  Er2 Er 0.37500 0.42235 0.17235 1.00000
  Er3 Er 0.87500 0.07765 0.82765 1.00000
  Er4 Er 0.62500 0.92235 0.32765 1.00000
  Er5 Er 0.67235 0.12500 0.57765 1.00000
  Er6 Er 0.17235 0.37500 0.42235 1.00000
  Er7 Er 0.82765 0.87500 0.07765 1.00000
  Er8 Er 0.32765 0.62500 0.92235 1.00000
  Er9 Er 0.57765 0.67235 0.12500 1.00000
  Er10 Er 0.42235 0.17235 0.37500 1.00000
  Er11 Er 0.07765 0.82765 0.87500 1.00000
  Er12 Er 0.92235 0.32765 0.62500 1.00000
  Se1 Se 0.37990 0.37990 0.37990 1.00000
  Se2 Se 0.12010 0.62010 0.87990 1.00000
  Se3 Se 0.62010 0.87990 0.12010 1.00000
  Se4 Se 0.87990 0.12010 0.62010 1.00000
  Se5 Se 0.62990 0.12990 0.37010 1.00000
  Se6 Se 0.87010 0.87010 0.87010 1.00000
  Se7 Se 0.12990 0.37010 0.62990 1.00000
  Se8 Se 0.37010 0.62990 0.12990 1.00000
  I1 I 0.64418 0.08896 0.81100 1.00000
  I2 I 0.85582 0.91104 0.31100 1.00000
  I3 I 0.35582 0.58896 0.68900 1.00000
  I4 I 0.14418 0.41104 0.18900 1.00000
  I5 I 0.81100 0.64418 0.08896 1.00000
  I6 I 0.31100 0.85582 0.91104 1.00000
  I7 I 0.68900 0.35582 0.58896 1.00000
  I8 I 0.18900 0.14418 0.41104 1.00000
  I9 I 0.08896 0.81100 0.64418 1.00000
  I10 I 0.91104 0.31100 0.85582 1.00000
  I11 I 0.58896 0.68900 0.35582 1.00000
  I12 I 0.41104 0.18900 0.14418 1.00000
  I13 I 0.33896 0.39418 0.93900 1.00000
  I14 I 0.16104 0.60582 0.43900 1.00000
  I15 I 0.83896 0.10582 0.06100 1.00000
  I16 I 0.66104 0.89418 0.56100 1.00000
  I17 I 0.89418 0.56100 0.66104 1.00000
  I18 I 0.10582 0.06100 0.83896 1.00000
  I19 I 0.60582 0.43900 0.16104 1.00000
  I20 I 0.39418 0.93900 0.33896 1.00000
  I21 I 0.06100 0.83896 0.10582 1.00000
  I22 I 0.56100 0.66104 0.89418 1.00000
  I23 I 0.93900 0.33896 0.39418 1.00000
  I24 I 0.43900 0.16104 0.60582 1.00000

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