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YEr4Zr

Alexandria ALEX

Alex-ID: agm005776018 · Space group: C2/m (#12)

Basic Information

Formula
YEr4Zr
Alex-ID
agm005776018
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.56
ų
Cell a
3.4518
Å
Cell b
9.1364
Å
Cell c
7.8001
Å
α angle
126.74
°
β angle
63.58
°
γ angle
100.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr4Zr
Y
1.00 · 16.7%
Er
4.00 · 66.7%
Zr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
0.0579
eV/atom
Corrected total energy
-32.9153
eV
Raw total energy
-32.9153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

Y5Er YEr5 Zr

Computed at

2023-07-31 16:18:08.214429

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: agm005776018).

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 agm005776018
data_agm005776018
_cell_length_a     3.45175
_cell_length_b     9.13645
_cell_length_c     7.80010
_cell_angle_alpha  126.74015
_cell_angle_beta   63.58312
_cell_angle_gamma  100.98078
_cell_volume       175.55834
_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 0.50000 0.00006 0.50002 1.00000
  Er1 Er 0.81933 0.67893 0.52023 1.00000
  Er2 Er 0.18067 0.32099 0.47971 1.00000
  Er3 Er 0.34246 0.67523 0.99497 1.00000
  Er4 Er 0.65752 0.32464 0.00495 1.00000
  Zr1 Zr 0.99994 0.00005 0.00006 1.00000
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