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Y3Er2Zr6V

Alexandria ALEX

Alex-ID: agm012813014 · Space group: P-31m (#162)

Basic Information

Formula
Y3Er2Zr6V
Alex-ID
agm012813014
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
304.74
ų
Cell a
5.7445
Å
Cell b
5.7445
Å
Cell c
10.6634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er2Zr6V
Y
3.00 · 25.0%
Er
2.00 · 16.7%
Zr
6.00 · 50.0%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
0.1862
eV/atom
Corrected total energy
-86.6880
eV
Raw total energy
-86.6880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0427
Total magnetisation
0.9333
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Y5Er YEr5 Zr V

Computed at

2024-06-02 02:05:20.230930

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: agm012813014).

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 agm012813014
data_agm012813014
_cell_length_a     5.74450
_cell_length_b     5.74450
_cell_length_c     10.66342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.74151
_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 0.33333 0.66667 0.50000 1.00000
  Y2 Y 0.66667 0.33333 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.66667 0.33333 0.00000 1.00000
  Er2 Er 0.33333 0.66667 0.00000 1.00000
  Zr1 Zr 0.31191 0.31191 0.23926 1.00000
  Zr2 Zr 0.00000 0.31191 0.76074 1.00000
  Zr3 Zr 0.68809 0.68809 0.76074 1.00000
  Zr4 Zr 0.68809 0.00000 0.23926 1.00000
  Zr5 Zr 0.00000 0.68809 0.23926 1.00000
  Zr6 Zr 0.31191 0.00000 0.76074 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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