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Er6ZnOs2

Alexandria ALEX

Alex-ID: agm005805151 · Space group: Immm (#71)

Basic Information

Formula
Er6ZnOs2
Alex-ID
agm005805151
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
446.07
ų
Cell a
8.3620
Å
Cell b
8.3620
Å
Cell c
8.3620
Å
α angle
103.20
°
β angle
113.25
°
γ angle
112.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ZnOs2
Er
12.00 · 66.7%
Zn
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.2727
eV/atom
Corrected total energy
-107.1389
eV
Raw total energy
-107.1389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.1501
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Er5Os2 Er3Os Er6Zn5Os

Computed at

2023-07-10 18:06:17.724620

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: agm005805151).

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 agm005805151
data_agm005805151
_cell_length_a     8.36201
_cell_length_b     8.36201
_cell_length_c     8.36201
_cell_angle_alpha  103.19946
_cell_angle_beta   113.24911
_cell_angle_gamma  112.14357
_cell_volume       446.06951
_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 0.54024 0.72156 0.81869 1.00000
  Er2 Er 0.45976 0.27844 0.18131 1.00000
  Er3 Er 0.09713 0.27844 0.81869 1.00000
  Er4 Er 0.90287 0.72156 0.18131 1.00000
  Er5 Er 0.80182 0.75386 0.55568 1.00000
  Er6 Er 0.19818 0.24614 0.44432 1.00000
  Er7 Er 0.19818 0.75386 0.95204 1.00000
  Er8 Er 0.80182 0.24614 0.04796 1.00000
  Er9 Er 0.68433 0.35223 0.66790 1.00000
  Er10 Er 0.31567 0.64777 0.33210 1.00000
  Er11 Er 0.31567 0.98357 0.66790 1.00000
  Er12 Er 0.68433 0.01643 0.33210 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.37634 0.87634 1.00000
  Os2 Os 0.50000 0.62366 0.12366 1.00000
  Os3 Os 0.68409 0.00000 0.68409 1.00000
  Os4 Os 0.31591 1.00000 0.31591 1.00000
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