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Y10Er4Zr

Alexandria ALEX

Alex-ID: agm005996397 · Space group: I4/mmm (#139)

Basic Information

Formula
Y10Er4Zr
Alex-ID
agm005996397
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
483.72
ų
Cell a
7.6710
Å
Cell b
8.8187
Å
Cell c
8.8187
Å
α angle
79.10
°
β angle
64.22
°
γ angle
64.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10Er4Zr
Y
10.00 · 66.7%
Er
4.00 · 26.7%
Zr
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2499
eV/atom
Formation energy
0.2439
eV/atom
Corrected total energy
-87.7712
eV
Raw total energy
-87.7712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.8282
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Y5Er YEr5 Zr

Computed at

2023-08-09 00:15:16.432980

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: agm005996397).

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 agm005996397
data_agm005996397
_cell_length_a     7.67097
_cell_length_b     8.81869
_cell_length_c     8.81869
_cell_angle_alpha  79.09614
_cell_angle_beta   64.21934
_cell_angle_gamma  64.21934
_cell_volume       483.71832
_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 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.71486 0.20893 0.79091 1.00000
  Y3 Y 0.07621 0.20909 0.20893 1.00000
  Y4 Y 0.49423 0.79091 0.79107 1.00000
  Y5 Y 0.71470 0.79107 0.20909 1.00000
  Y6 Y 0.28514 0.79107 0.20909 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.28530 0.20893 0.79091 1.00000
  Y9 Y 0.50577 0.20909 0.20893 1.00000
  Y10 Y 0.92379 0.79091 0.79107 1.00000
  Er1 Er 0.23000 0.99971 0.54028 1.00000
  Er2 Er 0.77029 0.45972 0.99971 1.00000
  Er3 Er 0.22971 0.54028 0.00029 1.00000
  Er4 Er 0.77000 0.00029 0.45972 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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