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Ta2TlHAu6

Alexandria ALEX

Alex-ID: agm007653331 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta2TlHAu6
Alex-ID
agm007653331
Elements
4
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.61
ų
Cell a
5.1834
Å
Cell b
5.1834
Å
Cell c
7.9952
Å
α angle
89.93
°
β angle
89.93
°
γ angle
63.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2TlHAu6
Ta
2.00 · 20.0%
Tl
1.00 · 10.0%
H
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
0.1136
eV/atom
Corrected total energy
-47.8394
eV
Raw total energy
-47.8394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0871
eV
DOS at Fermi level
4.7632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2615_spg65

Decomposition

TlAu Ta3Au2 TaH Au

Computed at

2024-03-17 01:05:22.461873

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: agm007653331).

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 agm007653331
data_agm007653331
_cell_length_a     5.18343
_cell_length_b     5.18343
_cell_length_c     7.99518
_cell_angle_alpha  89.92902
_cell_angle_beta   89.92902
_cell_angle_gamma  63.12240
_cell_volume       191.60859
_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
  Ta1 Ta 0.20857 0.20857 0.00031 1.00000
  Ta2 Ta 0.79143 0.79143 0.99969 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50041 0.50041 0.17005 1.00000
  Au2 Au 0.50040 0.00026 0.31437 1.00000
  Au3 Au 0.00026 0.50040 0.31437 1.00000
  Au4 Au 0.99974 0.49960 0.68563 1.00000
  Au5 Au 0.49960 0.99974 0.68563 1.00000
  Au6 Au 0.49959 0.49959 0.82995 1.00000
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