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Er7(ZnSn)2

Alexandria ALEX

Alex-ID: agm003323219 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er7(ZnSn)2
Alex-ID
agm003323219
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
314.13
ų
Cell a
6.8009
Å
Cell b
7.1611
Å
Cell c
6.8009
Å
α angle
90.00
°
β angle
108.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7(ZnSn)2
Er
7.00 · 63.6%
Zn
2.00 · 18.2%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3485
eV/atom
Formation energy
-0.1252
eV/atom
Corrected total energy
-43.8792
eV
Raw total energy
-43.8792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Er2Zn ErZn Er5Sn3

Computed at

2022-01-29 13:50:43.342376

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: agm003323219).

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 agm003323219
data_agm003323219
_cell_length_a     6.80087
_cell_length_b     7.16111
_cell_length_c     6.80087
_cell_angle_alpha  89.99950
_cell_angle_beta   108.48460
_cell_angle_gamma  90.00050
_cell_volume       314.12687
_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 0.99999 0.27049 0.50002 1.00000
  Er2 Er 0.50002 0.72951 0.99999 1.00000
  Er3 Er 0.00001 0.72951 0.49998 1.00000
  Er4 Er 0.49998 0.27049 0.00001 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Er6 Er 0.49998 0.76096 0.50002 1.00000
  Er7 Er 0.50002 0.23904 0.49998 1.00000
  Zn1 Zn 0.71271 0.00003 0.28729 1.00000
  Zn2 Zn 0.28729 0.99997 0.71271 1.00000
  Sn1 Sn 0.81734 0.50000 0.81734 1.00000
  Sn2 Sn 0.18266 0.50000 0.18266 1.00000
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