La2Er(IBr2)3

Alexandria ALEX

Alex-ID: agm071486526 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

La2Er(IBr2)3

Alex-ID

agm071486526

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

2,773.08

Å³

Cell a

14.0493

Cell b

14.0493

Cell c

14.0493

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La2Er(IBr2)3

8.00 · 16.7%

4.00 · 8.3%

12.00 · 25.0%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0652

eV/atom

Formation energy

-1.7402

eV/atom

Corrected total energy

-199.9510

Raw total energy

-199.9510

Electronic Structure

Indirect band gap

3.0120

Direct band gap

3.0120

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_637_spg212

Decomposition

LaI2Br ErBr3 LaBr3

Computed at

2024-09-09 08:28:58.420661

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: agm071486526).

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 agm071486526
data_agm071486526
_cell_length_a     14.04928
_cell_length_b     14.04928
_cell_length_c     14.04928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2773.07737
_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
  La1 La 0.96831 0.96831 0.96831 1.00000
  La2 La 0.53169 0.03169 0.46831 1.00000
  La3 La 0.03169 0.46831 0.53169 1.00000
  La4 La 0.46831 0.53169 0.03169 1.00000
  La5 La 0.21831 0.71831 0.78169 1.00000
  La6 La 0.28169 0.28169 0.28169 1.00000
  La7 La 0.71831 0.78169 0.21831 1.00000
  La8 La 0.78169 0.21831 0.71831 1.00000
  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
  I1 I 0.62500 0.98202 0.26798 1.00000
  I2 I 0.87500 0.01798 0.76798 1.00000
  I3 I 0.37500 0.48202 0.23202 1.00000
  I4 I 0.12500 0.51798 0.73202 1.00000
  I5 I 0.26798 0.62500 0.98202 1.00000
  I6 I 0.76798 0.87500 0.01798 1.00000
  I7 I 0.23202 0.37500 0.48202 1.00000
  I8 I 0.73202 0.12500 0.51798 1.00000
  I9 I 0.98202 0.26798 0.62500 1.00000
  I10 I 0.01798 0.76798 0.87500 1.00000
  I11 I 0.48202 0.23202 0.37500 1.00000
  I12 I 0.51798 0.73202 0.12500 1.00000
  Br1 Br 0.88862 0.42623 0.38141 1.00000
  Br2 Br 0.61138 0.57377 0.88141 1.00000
  Br3 Br 0.11138 0.92623 0.11859 1.00000
  Br4 Br 0.38862 0.07377 0.61859 1.00000
  Br5 Br 0.38141 0.88862 0.42623 1.00000
  Br6 Br 0.88141 0.61138 0.57377 1.00000
  Br7 Br 0.11859 0.11138 0.92623 1.00000
  Br8 Br 0.61859 0.38862 0.07377 1.00000
  Br9 Br 0.42623 0.38141 0.88862 1.00000
  Br10 Br 0.57377 0.88141 0.61138 1.00000
  Br11 Br 0.92623 0.11859 0.11138 1.00000
  Br12 Br 0.07377 0.61859 0.38862 1.00000
  Br13 Br 0.67623 0.63862 0.36859 1.00000
  Br14 Br 0.82377 0.36138 0.86859 1.00000
  Br15 Br 0.17623 0.86138 0.63141 1.00000
  Br16 Br 0.32377 0.13862 0.13141 1.00000
  Br17 Br 0.13862 0.13141 0.32377 1.00000
  Br18 Br 0.86138 0.63141 0.17623 1.00000
  Br19 Br 0.36138 0.86859 0.82377 1.00000
  Br20 Br 0.63862 0.36859 0.67623 1.00000
  Br21 Br 0.63141 0.17623 0.86138 1.00000
  Br22 Br 0.13141 0.32377 0.13862 1.00000
  Br23 Br 0.36859 0.67623 0.63862 1.00000
  Br24 Br 0.86859 0.82377 0.36138 1.00000

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