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Y4ErTl2

Alexandria ALEX

Alex-ID: agm024093958 · Space group: C2/m (#12)

Basic Information

Formula
Y4ErTl2
Alex-ID
agm024093958
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.50
ų
Cell a
6.7924
Å
Cell b
6.7924
Å
Cell c
8.6499
Å
α angle
80.31
°
β angle
99.69
°
γ angle
148.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ErTl2
Y
4.00 · 57.1%
Er
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-36.7218
eV
Raw total energy
-36.7218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7048
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C4_446_spg2

Decomposition

YEr5 Y5Er Y5Tl3

Computed at

2025-06-29 19:04:07

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: agm024093958).

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 agm024093958
data_agm024093958
_cell_length_a     6.79240
_cell_length_b     6.79240
_cell_length_c     8.64988
_cell_angle_alpha  80.30997
_cell_angle_beta   99.69003
_cell_angle_gamma  148.12224
_cell_volume       207.50178
_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 0.26256 0.73744 0.33833 1.00000
  Y2 Y 0.73744 0.26256 0.66167 1.00000
  Y3 Y 0.86806 0.13194 0.05848 1.00000
  Y4 Y 0.13194 0.86806 0.94152 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.44025 0.55975 0.76458 1.00000
  Tl2 Tl 0.55975 0.44025 0.23542 1.00000
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