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ErTaTiIr2

Alexandria ALEX

Alex-ID: agm005017561 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
ErTaTiIr2
Alex-ID
agm005017561
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
99.57
ų
Cell a
4.3318
Å
Cell b
4.3318
Å
Cell c
6.1268
Å
α angle
110.70
°
β angle
110.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTaTiIr2
Er
1.00 · 20.0%
Ta
1.00 · 20.0%
Ti
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.7284
eV/atom
Corrected total energy
-45.6746
eV
Raw total energy
-45.6746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
3.5769
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Er2TiIr3 Ta3Ir Er3Ti2Ir3 Ti2Ir

Computed at

2022-08-05 03:09:09.787265

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: agm005017561).

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 agm005017561
data_agm005017561
_cell_length_a     4.33184
_cell_length_b     4.33184
_cell_length_c     6.12682
_cell_angle_alpha  110.70241
_cell_angle_beta   110.70241
_cell_angle_gamma  90.00000
_cell_volume       99.56949
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.62101 0.62101 0.24202 1.00000
  Ir2 Ir 0.37899 0.37899 0.75798 1.00000
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