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Y8TlAu4

Alexandria ALEX

Alex-ID: agm097748152 · Space group: Pm (#6)

Basic Information

Formula
Y8TlAu4
Alex-ID
agm097748152
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
358.26
ų
Cell a
4.8127
Å
Cell b
8.6039
Å
Cell c
9.1845
Å
α angle
70.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8TlAu4
Y
8.00 · 61.5%
Tl
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-0.5150
eV/atom
Corrected total energy
-73.8756
eV
Raw total energy
-73.8756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Y5Tl3 Y2Au YAu

Computed at

2025-06-19 19:56:15

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: agm097748152).

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 agm097748152
data_agm097748152
_cell_length_a     4.81265
_cell_length_b     8.60386
_cell_length_c     9.18448
_cell_angle_alpha  70.39549
_cell_angle_beta   89.99732
_cell_angle_gamma  89.99547
_cell_volume       358.25985
_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 0.38468 0.23345 0.14537 1.00000
  Y2 Y 0.38458 0.72255 0.17046 1.00000
  Y3 Y 0.38460 0.57329 0.78994 1.00000
  Y4 Y 0.38467 0.09936 0.55372 1.00000
  Y5 Y 0.88454 0.73690 0.48558 1.00000
  Y6 Y 0.88463 0.42614 0.33316 1.00000
  Y7 Y 0.88461 0.29769 0.77199 1.00000
  Y8 Y 0.88462 0.84686 0.84394 1.00000
  Tl1 Tl 0.38464 0.06656 0.89788 1.00000
  Au1 Au 0.88454 0.92922 0.13750 1.00000
  Au2 Au 0.88460 0.48984 0.99759 1.00000
  Au3 Au 0.38460 0.48877 0.50186 1.00000
  Au4 Au 0.88471 0.08937 0.37101 1.00000
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