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Y3ErZn

Alexandria ALEX

Alex-ID: agm005774807 · Space group: Cmcm (#63)

Basic Information

Formula
Y3ErZn
Alex-ID
agm005774807
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
283.41
ų
Cell a
3.6306
Å
Cell b
5.3764
Å
Cell c
14.6323
Å
α angle
89.89
°
β angle
97.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ErZn
Y
6.00 · 60.0%
Er
2.00 · 20.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.1316
eV/atom
Corrected total energy
-51.7769
eV
Raw total energy
-51.7769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.9533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

YEr5 Y5Er Y2Zn

Computed at

2023-07-06 09:46:03.131466

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: agm005774807).

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 agm005774807
data_agm005774807
_cell_length_a     3.63062
_cell_length_b     5.37641
_cell_length_c     14.63226
_cell_angle_alpha  89.88899
_cell_angle_beta   97.12662
_cell_angle_gamma  90.00000
_cell_volume       283.41062
_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 0.04476 0.25413 0.08953 1.00000
  Y2 Y 0.95524 0.74587 0.91047 1.00000
  Y3 Y 0.34073 0.74882 0.68146 1.00000
  Y4 Y 0.65927 0.25118 0.31854 1.00000
  Y5 Y 0.12414 0.75191 0.24828 1.00000
  Y6 Y 0.87586 0.24809 0.75172 1.00000
  Er1 Er 0.73235 0.75027 0.46469 1.00000
  Er2 Er 0.26765 0.24973 0.53531 1.00000
  Zn1 Zn 0.54023 0.75793 0.08047 1.00000
  Zn2 Zn 0.45977 0.24207 0.91953 1.00000
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