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ErNb8

Alexandria ALEX

Alex-ID: agm007887426 · Space group: Fmmm (#69)

Basic Information

Formula
ErNb8
Alex-ID
agm007887426
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
171.83
ų
Cell a
8.7252
Å
Cell b
7.5019
Å
Cell c
5.5921
Å
α angle
82.18
°
β angle
58.41
°
γ angle
39.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNb8
Er
1.00 · 11.1%
Nb
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
0.0988
eV/atom
Corrected total energy
-84.2315
eV
Raw total energy
-84.2315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_51_spg139

Decomposition

Nb Er

Computed at

2024-10-22 10:49:52.008908

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: agm007887426).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007887426
data_agm007887426
_cell_length_a     8.72517
_cell_length_b     7.50187
_cell_length_c     5.59214
_cell_angle_alpha  82.17613
_cell_angle_beta   58.40728
_cell_angle_gamma  39.41659
_cell_volume       171.83195
_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 0.33166 0.33166 0.66834 1.00000
  Nb2 Nb 0.66834 0.66834 0.33166 1.00000
  Nb3 Nb 0.31982 0.68018 0.31982 1.00000
  Nb4 Nb 0.65678 0.99789 0.00211 1.00000
  Nb5 Nb 0.00211 0.34322 0.65678 1.00000
  Nb6 Nb 0.99789 0.65678 0.34322 1.00000
  Nb7 Nb 0.34322 0.00211 0.99789 1.00000
  Nb8 Nb 0.68018 0.31982 0.68018 1.00000
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