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Er(ZnAg)6

Alexandria ALEX

Alex-ID: agm003695877 · Space group: Immm (#71)

Basic Information

Formula
Er(ZnAg)6
Alex-ID
agm003695877
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
222.35
ų
Cell a
5.1986
Å
Cell b
7.0376
Å
Cell c
7.0376
Å
α angle
82.49
°
β angle
68.32
°
γ angle
68.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(ZnAg)6
Er
1.00 · 7.7%
Zn
6.00 · 46.2%
Ag
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-31.2174
eV
Raw total energy
-31.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Er(ZnAg)6

Computed at

2022-04-13 10:28:13.647200

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: agm003695877).

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 agm003695877
data_agm003695877
_cell_length_a     5.19861
_cell_length_b     7.03764
_cell_length_c     7.03764
_cell_angle_alpha  82.48592
_cell_angle_beta   68.32487
_cell_angle_gamma  68.32487
_cell_volume       222.35010
_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
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.50000 0.77249 0.22751 1.00000
  Zn6 Zn 0.50000 0.22751 0.77249 1.00000
  Ag1 Ag 0.34603 0.65397 0.65397 1.00000
  Ag2 Ag 0.65397 0.34603 0.34603 1.00000
  Ag3 Ag 0.00000 0.34475 0.65525 1.00000
  Ag4 Ag 0.00000 0.65525 0.34475 1.00000
  Ag5 Ag 0.30718 0.19282 0.19282 1.00000
  Ag6 Ag 0.69282 0.80718 0.80718 1.00000
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