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HEAS Data Platform · Materials Science Database

Er4TlIr

Alexandria ALEX

Alex-ID: agm005808588 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Er4TlIr
Alex-ID
agm005808588
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
625.14
ų
Cell a
9.5977
Å
Cell b
9.5977
Å
Cell c
9.5977
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TlIr
Er
16.00 · 66.7%
Tl
4.00 · 16.7%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5522
eV/atom
Corrected total energy
-131.1683
eV
Raw total energy
-131.1683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6916
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Er4TlIr

Computed at

2023-07-28 05:03:10.891562

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: agm005808588).

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 agm005808588
data_agm005808588
_cell_length_a     9.59766
_cell_length_b     9.59765
_cell_length_c     9.59765
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00002
_cell_volume       625.14426
_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 0.40075 0.40075 0.40075 1.00000
  Er2 Er 0.79776 0.40075 0.40075 1.00000
  Er3 Er 0.40075 0.79776 0.40075 1.00000
  Er4 Er 0.40075 0.40075 0.79776 1.00000
  Er5 Er 0.55912 0.55912 0.94088 1.00000
  Er6 Er 0.94089 0.94088 0.55912 1.00000
  Er7 Er 0.55912 0.94088 0.55912 1.00000
  Er8 Er 0.94089 0.55912 0.94088 1.00000
  Er9 Er 0.94089 0.55912 0.55912 1.00000
  Er10 Er 0.55912 0.94088 0.94088 1.00000
  Er11 Er 0.19092 0.19092 0.80908 1.00000
  Er12 Er 0.80908 0.80908 0.19092 1.00000
  Er13 Er 0.19092 0.80908 0.19092 1.00000
  Er14 Er 0.80908 0.19092 0.80908 1.00000
  Er15 Er 0.80908 0.19092 0.19092 1.00000
  Er16 Er 0.19092 0.80908 0.80908 1.00000
  Tl1 Tl 0.16372 0.16372 0.16372 1.00000
  Tl2 Tl 0.50884 0.16372 0.16372 1.00000
  Tl3 Tl 0.16372 0.50884 0.16372 1.00000
  Tl4 Tl 0.16372 0.16372 0.50884 1.00000
  Ir1 Ir 0.60875 0.60875 0.60875 1.00000
  Ir2 Ir 0.17376 0.60875 0.60875 1.00000
  Ir3 Ir 0.60875 0.17375 0.60875 1.00000
  Ir4 Ir 0.60875 0.60875 0.17375 1.00000
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