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Ac8TlNi2

Alexandria ALEX

Alex-ID: agm006019704 · Space group: C2/m (#12)

Basic Information

Formula
Ac8TlNi2
Alex-ID
agm006019704
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.00
ų
Cell a
6.1031
Å
Cell b
8.6705
Å
Cell c
8.6705
Å
α angle
115.12
°
β angle
97.49
°
γ angle
97.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TlNi2
Ac
8.00 · 72.7%
Tl
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.0556
eV/atom
Corrected total energy
-47.4127
eV
Raw total energy
-47.4127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

Ac5Tl3 Ac12TlNi6 Ac

Computed at

2023-09-27 22:49:32

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: agm006019704).

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 agm006019704
data_agm006019704
_cell_length_a     6.10305
_cell_length_b     8.67050
_cell_length_c     8.67050
_cell_angle_alpha  115.11501
_cell_angle_beta   97.48502
_cell_angle_gamma  97.48503
_cell_volume       403.00138
_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 0.58194 0.34234 0.08228 1.00000
  Ac2 Ac 0.58194 0.08228 0.34234 1.00000
  Ac3 Ac 0.19728 0.39223 0.39223 1.00000
  Ac4 Ac 0.99970 0.24632 0.75973 1.00000
  Ac5 Ac 0.99970 0.75973 0.24632 1.00000
  Ac6 Ac 0.80283 0.61441 0.61441 1.00000
  Ac7 Ac 0.41746 0.92383 0.66373 1.00000
  Ac8 Ac 0.41746 0.66373 0.92383 1.00000
  Tl1 Tl 0.00180 0.00330 0.00330 1.00000
  Ni1 Ni 0.49977 0.71070 0.29507 1.00000
  Ni2 Ni 0.49977 0.29507 0.71070 1.00000
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