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ErTa3Ir

Alexandria ALEX

Alex-ID: agm013330474 · Space group: C2/m (#12)

Basic Information

Formula
ErTa3Ir
Alex-ID
agm013330474
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.84
ų
Cell a
6.3106
Å
Cell b
6.3106
Å
Cell c
6.3602
Å
α angle
66.30
°
β angle
66.30
°
γ angle
77.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTa3Ir
Er
2.00 · 20.0%
Ta
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4214
eV/atom
Formation energy
-0.0034
eV/atom
Corrected total energy
-97.9977
eV
Raw total energy
-97.9977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
9.1182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4851_spg12

Decomposition

Ta3Ir Er5Ir3 Ta

Computed at

2024-06-24 11:58:01.549382

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: agm013330474).

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 agm013330474
data_agm013330474
_cell_length_a     6.31064
_cell_length_b     6.31064
_cell_length_c     6.36015
_cell_angle_alpha  66.30466
_cell_angle_beta   66.30466
_cell_angle_gamma  77.20050
_cell_volume       211.83597
_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 0.93806 0.93806 0.79933 1.00000
  Er2 Er 0.06194 0.06194 0.20067 1.00000
  Ta1 Ta 0.44863 0.88029 0.81703 1.00000
  Ta2 Ta 0.88029 0.44863 0.81703 1.00000
  Ta3 Ta 0.11971 0.55137 0.18297 1.00000
  Ta4 Ta 0.57585 0.57585 0.21404 1.00000
  Ta5 Ta 0.55137 0.11971 0.18297 1.00000
  Ta6 Ta 0.42415 0.42415 0.78596 1.00000
  Ir1 Ir 0.27233 0.27233 0.54984 1.00000
  Ir2 Ir 0.72767 0.72767 0.45016 1.00000
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