NdEr(IBr)3

Alexandria ALEX

Alex-ID: agm080719965 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

NdEr(IBr)3

Alex-ID

agm080719965

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

1,844.50

Å³

Cell a

12.2638

Cell b

12.2638

Cell c

12.2638

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NdEr(IBr)3

4.00 · 12.5%

12.00 · 37.5%

Energy & Stability

Energy above hull

0.0172

eV/atom

Formation energy

-1.6338

eV/atom

Corrected total energy

-128.2980

Raw total energy

-128.2980

Electronic Structure

Indirect band gap

3.0833

Direct band gap

3.1729

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D3_110_spg212

Decomposition

NdI3 ErBr3

Computed at

2025-02-22 21:33:07

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: agm080719965).

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 agm080719965
data_agm080719965
_cell_length_a     12.26384
_cell_length_b     12.26384
_cell_length_c     12.26384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1844.50203
_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
  Nd1 Nd 0.88623 0.88623 0.88623 1.00000
  Nd2 Nd 0.61377 0.11377 0.38623 1.00000
  Nd3 Nd 0.11377 0.38623 0.61377 1.00000
  Nd4 Nd 0.38623 0.61377 0.11377 1.00000
  Er1 Er 0.36372 0.36372 0.36372 1.00000
  Er2 Er 0.13628 0.63628 0.86372 1.00000
  Er3 Er 0.63628 0.86372 0.13628 1.00000
  Er4 Er 0.86372 0.13628 0.63628 1.00000
  I1 I 0.61677 0.12571 0.64172 1.00000
  I2 I 0.88323 0.87429 0.14172 1.00000
  I3 I 0.38323 0.62571 0.85828 1.00000
  I4 I 0.11677 0.37429 0.35828 1.00000
  I5 I 0.64172 0.61677 0.12571 1.00000
  I6 I 0.14172 0.88323 0.87429 1.00000
  I7 I 0.85828 0.38323 0.62571 1.00000
  I8 I 0.35828 0.11677 0.37429 1.00000
  I9 I 0.12571 0.64172 0.61677 1.00000
  I10 I 0.87429 0.14172 0.88323 1.00000
  I11 I 0.62571 0.85828 0.38323 1.00000
  I12 I 0.37429 0.35828 0.11677 1.00000
  Br1 Br 0.85024 0.12674 0.40944 1.00000
  Br2 Br 0.64976 0.87326 0.90944 1.00000
  Br3 Br 0.14976 0.62674 0.09056 1.00000
  Br4 Br 0.35024 0.37326 0.59056 1.00000
  Br5 Br 0.40944 0.85024 0.12674 1.00000
  Br6 Br 0.90944 0.64976 0.87326 1.00000
  Br7 Br 0.09056 0.14976 0.62674 1.00000
  Br8 Br 0.59056 0.35024 0.37326 1.00000
  Br9 Br 0.12674 0.40944 0.85024 1.00000
  Br10 Br 0.87326 0.90944 0.64976 1.00000
  Br11 Br 0.62674 0.09056 0.14976 1.00000
  Br12 Br 0.37326 0.59056 0.35024 1.00000

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