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Ac6NdTl6

Alexandria ALEX

Alex-ID: agm003695014 · Space group: Cmmm (#65)

Basic Information

Formula
Ac6NdTl6
Alex-ID
agm003695014
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
483.07
ų
Cell a
7.1393
Å
Cell b
7.1393
Å
Cell c
10.7407
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NdTl6
Ac
6.00 · 46.2%
Nd
1.00 · 7.7%
Tl
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
-0.1056
eV/atom
Corrected total energy
-44.9933
eV
Raw total energy
-44.9933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_50_spg65

Decomposition

Ac2Nd3Tl4 Ac5Tl4 AcTl

Computed at

2022-04-13 10:30:00.257120

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: agm003695014).

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 agm003695014
data_agm003695014
_cell_length_a     7.13932
_cell_length_b     7.13932
_cell_length_c     10.74074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.06806
_cell_volume       483.06790
_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 0.00000 0.50000 0.78452 1.00000
  Ac2 Ac 0.50000 0.00000 0.78452 1.00000
  Ac3 Ac 0.50000 0.50000 0.68652 1.00000
  Ac4 Ac 0.50000 0.00000 0.21548 1.00000
  Ac5 Ac 0.00000 0.50000 0.21548 1.00000
  Ac6 Ac 0.50000 0.50000 0.31348 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.69404 1.00000
  Tl2 Tl 0.00000 0.00000 0.30596 1.00000
  Tl3 Tl 0.38024 0.61976 0.00000 1.00000
  Tl4 Tl 0.61976 0.38024 0.00000 1.00000
  Tl5 Tl 0.23626 0.76374 0.50000 1.00000
  Tl6 Tl 0.76374 0.23626 0.50000 1.00000
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