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YEr5Tl2In

Alexandria ALEX

Alex-ID: agm005176111 · Space group: I4/mcm (#140)

Basic Information

Formula
YEr5Tl2In
Alex-ID
agm005176111
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
534.05
ų
Cell a
7.5152
Å
Cell b
7.5152
Å
Cell c
10.8467
Å
α angle
110.27
°
β angle
110.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr5Tl2In
Y
2.00 · 11.1%
Er
10.00 · 55.6%
Tl
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3158
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-73.3229
eV
Raw total energy
-73.3229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.7688
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Er9Tl4 Y3Er2Tl3 Er2In Er

Computed at

2023-01-19 19:43:15.682562

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: agm005176111).

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 agm005176111
data_agm005176111
_cell_length_a     7.51523
_cell_length_b     7.51523
_cell_length_c     10.84673
_cell_angle_alpha  110.26901
_cell_angle_beta   110.26901
_cell_angle_gamma  90.00000
_cell_volume       534.05152
_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
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92194 0.42194 0.26142 1.00000
  Er2 Er 0.66052 0.16052 0.73858 1.00000
  Er3 Er 0.07806 0.57806 0.73858 1.00000
  Er4 Er 0.16052 0.07806 0.73858 1.00000
  Er5 Er 0.57806 0.66052 0.73858 1.00000
  Er6 Er 0.83948 0.92194 0.26142 1.00000
  Er7 Er 0.42194 0.33948 0.26142 1.00000
  Er8 Er 0.33948 0.83948 0.26142 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.12971 0.37029 0.00000 1.00000
  Tl2 Tl 0.62971 0.12971 1.00000 1.00000
  Tl3 Tl 0.37029 0.87029 0.00000 1.00000
  Tl4 Tl 0.87029 0.62971 0.00000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
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