Er(NbCl3)6

Alexandria ALEX

Alex-ID: agm008292041 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Er(NbCl3)6

Alex-ID

agm008292041

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

689.49

Å³

Cell a

10.1889

Cell b

10.1889

Cell c

10.1889

α angle

56.62

β angle

56.62

γ angle

56.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er(NbCl3)6

1.00 · 4.0%

6.00 · 24.0%

18.00 · 72.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.8733

eV/atom

Corrected total energy

-134.3832

Raw total energy

-134.3832

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.0905

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

AB6C18_4_spg148

Decomposition

Er(NbCl3)6

Computed at

2024-12-08 06:09:39

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: agm008292041).

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 agm008292041
data_agm008292041
_cell_length_a     10.18888
_cell_length_b     10.18888
_cell_length_c     10.18888
_cell_angle_alpha  56.61716
_cell_angle_beta   56.61716
_cell_angle_gamma  56.61716
_cell_volume       689.48855
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.30441 0.40338 0.64957 1.00000
  Nb2 Nb 0.59662 0.35043 0.69559 1.00000
  Nb3 Nb 0.35043 0.69559 0.59662 1.00000
  Nb4 Nb 0.64957 0.30441 0.40338 1.00000
  Nb5 Nb 0.40338 0.64957 0.30441 1.00000
  Nb6 Nb 0.69559 0.59662 0.35043 1.00000
  Cl1 Cl 0.16223 0.56210 0.44639 1.00000
  Cl2 Cl 0.38229 0.21872 0.90102 1.00000
  Cl3 Cl 0.21872 0.90102 0.38229 1.00000
  Cl4 Cl 0.90102 0.38229 0.21872 1.00000
  Cl5 Cl 0.61771 0.78128 0.09898 1.00000
  Cl6 Cl 0.78128 0.09898 0.61771 1.00000
  Cl7 Cl 0.94721 0.71351 0.16187 1.00000
  Cl8 Cl 0.16187 0.94721 0.71351 1.00000
  Cl9 Cl 0.71351 0.16187 0.94721 1.00000
  Cl10 Cl 0.05279 0.28649 0.83813 1.00000
  Cl11 Cl 0.83813 0.05279 0.28649 1.00000
  Cl12 Cl 0.28649 0.83813 0.05279 1.00000
  Cl13 Cl 0.43790 0.55361 0.83777 1.00000
  Cl14 Cl 0.44639 0.16223 0.56210 1.00000
  Cl15 Cl 0.56210 0.44639 0.16223 1.00000
  Cl16 Cl 0.83777 0.43790 0.55361 1.00000
  Cl17 Cl 0.55361 0.83777 0.43790 1.00000
  Cl18 Cl 0.09898 0.61771 0.78128 1.00000

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