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Er3Zn5

Alexandria ALEX

Alex-ID: agm007975366 · Space group: Cmcm (#63)

Basic Information

Formula
Er3Zn5
Alex-ID
agm007975366
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
329.93
ų
Cell a
5.9352
Å
Cell b
5.9352
Å
Cell c
9.6987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn5
Er
6.00 · 37.5%
Zn
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.3212
eV/atom
Corrected total energy
-45.2983
eV
Raw total energy
-45.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
14.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_67_spg63

Decomposition

ErZn ErZn2

Computed at

2024-05-17 08:58:15.302884

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: agm007975366).

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 agm007975366
data_agm007975366
_cell_length_a     5.93525
_cell_length_b     5.93525
_cell_length_c     9.69871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.05591
_cell_volume       329.92973
_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 0.20544 0.79456 0.00000 1.00000
  Er2 Er 0.79456 0.20544 0.00000 1.00000
  Er3 Er 0.79456 0.20544 0.50000 1.00000
  Er4 Er 0.20544 0.79456 0.50000 1.00000
  Er5 Er 0.63089 0.63089 0.75000 1.00000
  Er6 Er 0.36911 0.36911 0.25000 1.00000
  Zn1 Zn 0.48475 0.07958 0.75000 1.00000
  Zn2 Zn 0.51525 0.92042 0.25000 1.00000
  Zn3 Zn 0.07958 0.48475 0.75000 1.00000
  Zn4 Zn 0.92042 0.51525 0.25000 1.00000
  Zn5 Zn 0.03561 0.03561 0.75000 1.00000
  Zn6 Zn 0.96439 0.96439 0.25000 1.00000
  Zn7 Zn 0.31550 0.31550 0.95000 1.00000
  Zn8 Zn 0.68450 0.68450 0.05000 1.00000
  Zn9 Zn 0.68450 0.68450 0.45000 1.00000
  Zn10 Zn 0.31550 0.31550 0.55000 1.00000
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