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Ac6TlH8

Alexandria ALEX

Alex-ID: agm072147459 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac6TlH8
Alex-ID
agm072147459
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
328.56
ų
Cell a
6.9957
Å
Cell b
6.9957
Å
Cell c
6.9957
Å
α angle
98.89
°
β angle
98.89
°
γ angle
98.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6TlH8
Ac
6.00 · 40.0%
Tl
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.4313
eV/atom
Corrected total energy
-59.4038
eV
Raw total energy
-59.4038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8780
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Ac5Tl3 Ac AcH2

Computed at

2024-10-06 10:38:40.731247

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: agm072147459).

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 agm072147459
data_agm072147459
_cell_length_a     6.99574
_cell_length_b     6.99574
_cell_length_c     6.99574
_cell_angle_alpha  98.89305
_cell_angle_beta   98.89305
_cell_angle_gamma  98.89305
_cell_volume       328.55777
_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
  Ac1 Ac 0.56834 0.27705 0.13775 1.00000
  Ac2 Ac 0.13775 0.56834 0.27705 1.00000
  Ac3 Ac 0.27705 0.13775 0.56834 1.00000
  Ac4 Ac 0.43166 0.72295 0.86225 1.00000
  Ac5 Ac 0.86225 0.43166 0.72295 1.00000
  Ac6 Ac 0.72295 0.86225 0.43166 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35469 0.35469 0.35469 1.00000
  H2 H 0.64531 0.64531 0.64531 1.00000
  H3 H 0.18564 0.47525 0.61184 1.00000
  H4 H 0.61184 0.18564 0.47525 1.00000
  H5 H 0.47525 0.61184 0.18564 1.00000
  H6 H 0.81436 0.52475 0.38816 1.00000
  H7 H 0.38816 0.81436 0.52475 1.00000
  H8 H 0.52475 0.38816 0.81436 1.00000
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