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Tb2Tl3Au2

Alexandria ALEX

Alex-ID: agm009995451 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Tl3Au2
Alex-ID
agm009995451
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.04
ų
Cell a
10.7566
Å
Cell b
10.7566
Å
Cell c
3.6966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tl3Au2
Tb
2.00 · 28.6%
Tl
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.4532
eV/atom
Corrected total energy
-26.0904
eV
Raw total energy
-26.0904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_725_spg2

Decomposition

Tb2TlAu2 Tl

Computed at

2024-04-06 15:01:15

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: agm009995451).

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 agm009995451
data_agm009995451
_cell_length_a     10.75663
_cell_length_b     10.75663
_cell_length_c     3.69655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.95781
_cell_volume       181.04348
_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
  Tb1 Tb 0.16950 0.83050 0.00000 1.00000
  Tb2 Tb 0.83050 0.16950 0.00000 1.00000
  Tl1 Tl 0.42525 0.57475 0.50000 1.00000
  Tl2 Tl 0.57475 0.42525 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.28791 0.71209 0.50000 1.00000
  Au2 Au 0.71209 0.28791 0.50000 1.00000
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