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Y8Er2Tl

Alexandria ALEX

Alex-ID: agm003521986 · Space group: C2/m (#12)

Basic Information

Formula
Y8Er2Tl
Alex-ID
agm003521986
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.55
ų
Cell a
5.5677
Å
Cell b
6.4354
Å
Cell c
10.1011
Å
α angle
85.13
°
β angle
106.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Er2Tl
Y
8.00 · 72.7%
Er
2.00 · 18.2%
Tl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.0404
eV/atom
Corrected total energy
-63.6409
eV
Raw total energy
-63.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_343_spg12

Decomposition

YEr5 Y5Er Y5Tl3

Computed at

2022-03-18 14:59:24.211389

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: agm003521986).

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 agm003521986
data_agm003521986
_cell_length_a     5.56770
_cell_length_b     6.43542
_cell_length_c     10.10108
_cell_angle_alpha  85.12560
_cell_angle_beta   105.99774
_cell_angle_gamma  90.00000
_cell_volume       346.54855
_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 0.42122 0.59877 0.84244 1.00000
  Y2 Y 0.66207 0.87622 0.32413 1.00000
  Y3 Y 0.84485 0.80051 0.68970 1.00000
  Y4 Y 0.95503 0.26620 0.91006 1.00000
  Y5 Y 0.15515 0.19949 0.31030 1.00000
  Y6 Y 0.33793 0.12378 0.67587 1.00000
  Y7 Y 0.57878 0.40123 0.15756 1.00000
  Y8 Y 0.04497 0.73380 0.08994 1.00000
  Er1 Er 0.75680 0.33651 0.51360 1.00000
  Er2 Er 0.24320 0.66349 0.48640 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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