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Er5Tl2AgIr2

Alexandria ALEX

Alex-ID: agm005139770 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er5Tl2AgIr2
Alex-ID
agm005139770
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
500.99
ų
Cell a
3.6135
Å
Cell b
11.7747
Å
Cell c
11.7747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tl2AgIr2
Er
10.00 · 50.0%
Tl
4.00 · 20.0%
Ag
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.5244
eV/atom
Corrected total energy
-106.7276
eV
Raw total energy
-106.7276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.5766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Er4TlAg2Ir Er2TlIr

Computed at

2022-07-24 15:55:29.591494

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: agm005139770).

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 agm005139770
data_agm005139770
_cell_length_a     3.61354
_cell_length_b     11.77469
_cell_length_c     11.77469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.99411
_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 0.50000 0.20274 0.07658 1.00000
  Er2 Er 0.50000 0.79726 0.92342 1.00000
  Er3 Er 0.50000 0.07658 0.79726 1.00000
  Er4 Er 0.50000 0.70274 0.42342 1.00000
  Er5 Er 0.50000 0.92342 0.20274 1.00000
  Er6 Er 0.50000 0.29726 0.57658 1.00000
  Er7 Er 0.50000 0.57658 0.70274 1.00000
  Er8 Er 0.50000 0.42342 0.29726 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.67157 0.17157 1.00000
  Tl2 Tl 0.00000 0.32843 0.82843 1.00000
  Tl3 Tl 0.00000 0.17157 0.32843 1.00000
  Tl4 Tl 0.00000 0.82843 0.67157 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.13272 0.63272 1.00000
  Ir2 Ir 0.00000 0.86728 0.36728 1.00000
  Ir3 Ir 0.00000 0.63272 0.86728 1.00000
  Ir4 Ir 0.00000 0.36728 0.13272 1.00000
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