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Sr6Er2Nb

Alexandria ALEX

Alex-ID: agm013071199 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr6Er2Nb
Alex-ID
agm013071199
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
354.06
ų
Cell a
10.7194
Å
Cell b
10.7194
Å
Cell c
3.5579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Er2Nb
Sr
6.00 · 66.7%
Er
2.00 · 22.2%
Nb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.5470
eV/atom
Formation energy
0.5470
eV/atom
Corrected total energy
-24.4091
eV
Raw total energy
-24.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2125
Total magnetisation
3.1841
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

Sr Er Nb

Computed at

2024-06-27 17:54:09.989484

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: agm013071199).

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 agm013071199
data_agm013071199
_cell_length_a     10.71941
_cell_length_b     10.71941
_cell_length_c     3.55794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       354.05521
_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
  Sr1 Sr 0.32484 0.32484 0.50000 1.00000
  Sr2 Sr 0.67516 0.67516 0.50000 1.00000
  Sr3 Sr 0.00000 0.67516 0.50000 1.00000
  Sr4 Sr 0.67516 0.00000 0.50000 1.00000
  Sr5 Sr 0.32484 0.00000 0.50000 1.00000
  Sr6 Sr 0.00000 0.32484 0.50000 1.00000
  Er1 Er 0.33333 0.66667 0.00000 1.00000
  Er2 Er 0.66667 0.33333 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
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