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Y8ErZr3

Alexandria ALEX

Alex-ID: agm012829115 · Space group: P1 (#1)

Basic Information

Formula
Y8ErZr3
Alex-ID
agm012829115
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
352.22
ų
Cell a
6.0147
Å
Cell b
9.8785
Å
Cell c
7.6308
Å
α angle
108.74
°
β angle
104.54
°
γ angle
113.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8ErZr3
Y
8.00 · 66.7%
Er
1.00 · 8.3%
Zr
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
0.0848
eV/atom
Corrected total energy
-80.8944
eV
Raw total energy
-80.8944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7030
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8_621_spg1

Decomposition

Y15Er Y5Er Zr

Computed at

2024-06-06 12:48:07.637245

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: agm012829115).

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 agm012829115
data_agm012829115
_cell_length_a     6.01468
_cell_length_b     9.87847
_cell_length_c     7.63080
_cell_angle_alpha  108.73881
_cell_angle_beta   104.54022
_cell_angle_gamma  113.94859
_cell_volume       352.22294
_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 0.23826 0.77106 0.91815 1.00000
  Y2 Y 0.25150 0.95251 0.57884 1.00000
  Y3 Y 0.25174 0.30214 0.90795 1.00000
  Y4 Y 0.25563 0.13604 0.26406 1.00000
  Y5 Y 0.72820 0.85860 0.73870 1.00000
  Y6 Y 0.74223 0.69415 0.08019 1.00000
  Y7 Y 0.76607 0.22126 0.08410 1.00000
  Y8 Y 0.75087 0.04941 0.42177 1.00000
  Er1 Er 0.74813 0.53609 0.42372 1.00000
  Zr1 Zr 0.77281 0.38235 0.75466 1.00000
  Zr2 Zr 0.23521 0.45769 0.57687 1.00000
  Zr3 Zr 0.22730 0.60837 0.24755 1.00000
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