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ErZnSi

Alexandria ALEX

Alex-ID: agm070034720 · Space group: Imma (#74)

Basic Information

Formula
ErZnSi
Alex-ID
agm070034720
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
115.91
ų
Cell a
7.8158
Å
Cell b
7.8158
Å
Cell c
4.3149
Å
α angle
73.97
°
β angle
106.03
°
γ angle
152.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZnSi
Er
2.00 · 33.3%
Zn
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.5715
eV/atom
Corrected total energy
-25.9570
eV
Raw total energy
-25.9570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
2.3708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_628_spg12

Decomposition

ErZnSi

Computed at

2025-04-14 00:19:32

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: agm070034720).

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 agm070034720
data_agm070034720
_cell_length_a     7.81582
_cell_length_b     7.81582
_cell_length_c     4.31490
_cell_angle_alpha  73.96801
_cell_angle_beta   106.03199
_cell_angle_gamma  152.70051
_cell_volume       115.90591
_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 0.13958 0.86042 0.88914 1.00000
  Er2 Er 0.86042 0.13958 0.11086 1.00000
  Zn1 Zn 0.53641 0.46359 0.28641 1.00000
  Zn2 Zn 0.46359 0.53641 0.71359 1.00000
  Si1 Si 0.70080 0.29920 0.45013 1.00000
  Si2 Si 0.29920 0.70080 0.54987 1.00000
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