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Ac(Nd2Tl3)2

Alexandria ALEX

Alex-ID: agm003662406 · Space group: I-42m (#121)

Basic Information

Formula
Ac(Nd2Tl3)2
Alex-ID
agm003662406
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
417.02
ų
Cell a
8.2262
Å
Cell b
8.2262
Å
Cell c
8.2262
Å
α angle
98.47
°
β angle
115.24
°
γ angle
115.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Nd2Tl3)2
Ac
1.00 · 9.1%
Nd
4.00 · 36.4%
Tl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4249
eV/atom
Formation energy
0.0420
eV/atom
Corrected total energy
-36.9332
eV
Raw total energy
-36.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Nd3Tl5 Ac3Tl5 NdTl

Computed at

2022-04-08 12:06:41.810487

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: agm003662406).

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 agm003662406
data_agm003662406
_cell_length_a     8.22625
_cell_length_b     8.22625
_cell_length_c     8.22625
_cell_angle_alpha  98.46866
_cell_angle_beta   115.23714
_cell_angle_gamma  115.23714
_cell_volume       417.02409
_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 0.00000 0.00000 1.00000
  Nd1 Nd 1.00000 0.23340 0.61084 1.00000
  Nd2 Nd 0.62256 0.38916 0.38916 1.00000
  Nd3 Nd 1.00000 0.61084 0.23340 1.00000
  Nd4 Nd 0.37744 0.76660 0.76660 1.00000
  Tl1 Tl 0.00000 0.85274 0.58120 1.00000
  Tl2 Tl 0.00000 0.58120 0.85274 1.00000
  Tl3 Tl 0.72846 0.14726 0.14726 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.27154 0.41880 0.41880 1.00000
  Tl6 Tl 0.50000 0.50000 0.00000 1.00000
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