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Er2Zn5

Alexandria ALEX

Alex-ID: agm009017958 · Space group: C2/m (#12)

Basic Information

Formula
Er2Zn5
Alex-ID
agm009017958
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.12
ų
Cell a
5.5858
Å
Cell b
5.5858
Å
Cell c
6.5012
Å
α angle
68.82
°
β angle
68.82
°
γ angle
45.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zn5
Er
2.00 · 28.6%
Zn
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3342
eV/atom
Corrected total energy
-17.8566
eV
Raw total energy
-17.8566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
3.7780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_11_spg12

Decomposition

ErZn3 ErZn2

Computed at

2024-05-10 21:56:34.011417

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: agm009017958).

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 agm009017958
data_agm009017958
_cell_length_a     5.58579
_cell_length_b     5.58579
_cell_length_c     6.50121
_cell_angle_alpha  68.81569
_cell_angle_beta   68.81569
_cell_angle_gamma  45.05091
_cell_volume       132.11846
_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 0.15038 0.15038 0.22890 1.00000
  Er2 Er 0.84962 0.84962 0.77110 1.00000
  Zn1 Zn 0.14804 0.14804 0.75772 1.00000
  Zn2 Zn 0.85196 0.85196 0.24228 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.40284 0.40284 0.42595 1.00000
  Zn5 Zn 0.59716 0.59716 0.57405 1.00000
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