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Er3Zr5Ir

Alexandria ALEX

Alex-ID: agm072735784 · Space group: P1 (#1)

Basic Information

Formula
Er3Zr5Ir
Alex-ID
agm072735784
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.27
ų
Cell a
6.2318
Å
Cell b
5.9382
Å
Cell c
6.0161
Å
α angle
97.30
°
β angle
98.09
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zr5Ir
Er
3.00 · 33.3%
Zr
5.00 · 55.6%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.1825
eV/atom
Corrected total energy
-66.9327
eV
Raw total energy
-66.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0638
eV
DOS at Fermi level
9.2945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_350_spg6

Decomposition

Er3Ir Zr

Computed at

2024-09-25 01:53:22.080718

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: agm072735784).

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 agm072735784
data_agm072735784
_cell_length_a     6.23182
_cell_length_b     5.93816
_cell_length_c     6.01612
_cell_angle_alpha  97.30248
_cell_angle_beta   98.08688
_cell_angle_gamma  92.17941
_cell_volume       218.27369
_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
  Er1 Er 0.86919 0.14229 0.60681 1.00000
  Er2 Er 0.25730 0.53428 0.94118 1.00000
  Er3 Er 0.14649 0.06064 0.15771 1.00000
  Zr1 Zr 0.64497 0.21185 0.07177 1.00000
  Zr2 Zr 0.36735 0.95534 0.65178 1.00000
  Zr3 Zr 0.96683 0.60800 0.38988 1.00000
  Zr4 Zr 0.75929 0.70162 0.88519 1.00000
  Zr5 Zr 0.46970 0.45893 0.47410 1.00000
  Ir1 Ir 0.57595 0.82956 0.27532 1.00000
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