Navigation

HEAS Data Platform · Materials Science Database

YEr3Zn4

Alexandria ALEX

Alex-ID: agm016865844 · Space group: R-3m (#166)

Basic Information

Formula
YEr3Zn4
Alex-ID
agm016865844
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.07
ų
Cell a
8.6678
Å
Cell b
8.6678
Å
Cell c
8.6678
Å
α angle
33.75
°
β angle
33.75
°
γ angle
33.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3Zn4
Y
1.00 · 12.5%
Er
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.3417
eV/atom
Corrected total energy
-27.9982
eV
Raw total energy
-27.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.3062
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

YErZn2 ErZn

Computed at

2024-10-16 10:07:18.056757

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: agm016865844).

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 agm016865844
data_agm016865844
_cell_length_a     8.66780
_cell_length_b     8.66780
_cell_length_c     8.66780
_cell_angle_alpha  33.74746
_cell_angle_beta   33.74746
_cell_angle_gamma  33.74746
_cell_volume       179.07137
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24945 0.24945 0.24945 1.00000
  Er2 Er 0.75055 0.75055 0.75055 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.87453 0.87453 0.87453 1.00000
  Zn2 Zn 0.37551 0.37551 0.37551 1.00000
  Zn3 Zn 0.12547 0.12547 0.12547 1.00000
  Zn4 Zn 0.62449 0.62449 0.62449 1.00000
Get direct link