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Er4TlZn2Ir

Alexandria ALEX

Alex-ID: agm044784937 · Space group: R-3m (#166)

Basic Information

Formula
Er4TlZn2Ir
Alex-ID
agm044784937
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.32
ų
Cell a
5.0359
Å
Cell b
5.0359
Å
Cell c
8.6953
Å
α angle
73.36
°
β angle
106.64
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TlZn2Ir
Er
4.00 · 50.0%
Tl
1.00 · 12.5%
Zn
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.5074
eV/atom
Corrected total energy
-36.0944
eV
Raw total energy
-36.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.9729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_936_spg5

Decomposition

Er5Tl2Ir Er2TlIr Er4Zn3Ir ErZn2

Computed at

2025-03-07 22:15:51

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: agm044784937).

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 agm044784937
data_agm044784937
_cell_length_a     5.03595
_cell_length_b     5.03595
_cell_length_c     8.69527
_cell_angle_alpha  73.35905
_cell_angle_beta   106.64095
_cell_angle_gamma  119.94817
_cell_volume       180.31983
_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 0.61520 0.38480 0.34615 1.00000
  Er2 Er 0.13216 0.86784 0.89628 1.00000
  Er3 Er 0.86784 0.13216 0.10372 1.00000
  Er4 Er 0.38480 0.61520 0.65385 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.25579 0.74421 0.26636 1.00000
  Zn2 Zn 0.74421 0.25579 0.73364 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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