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Ac5NdTl3

Alexandria ALEX

Alex-ID: agm003567902 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ac5NdTl3
Alex-ID
agm003567902
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
663.13
ų
Cell a
7.4067
Å
Cell b
10.1694
Å
Cell c
10.1668
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5NdTl3
Ac
10.00 · 55.6%
Nd
2.00 · 11.1%
Tl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.2004
eV/atom
Corrected total energy
-68.4333
eV
Raw total energy
-68.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.1189
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Ac2Nd3Tl4 Ac5Tl3 Ac

Computed at

2022-03-25 03:05:27.092686

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: agm003567902).

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 agm003567902
data_agm003567902
_cell_length_a     7.40668
_cell_length_b     10.16939
_cell_length_c     10.16680
_cell_angle_alpha  120.00843
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       663.12655
_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 0.66680 0.33360 1.00000
  Ac2 Ac 0.50000 0.33320 0.66640 1.00000
  Ac3 Ac 0.00000 0.33320 0.66640 1.00000
  Ac4 Ac 0.50000 0.66680 0.33360 1.00000
  Ac5 Ac 0.75000 0.67685 0.67700 1.00000
  Ac6 Ac 0.75000 0.99985 0.32300 1.00000
  Ac7 Ac 0.75000 0.32317 1.00000 1.00000
  Ac8 Ac 0.25000 0.32315 0.32300 1.00000
  Ac9 Ac 0.25000 0.00015 0.67700 1.00000
  Ac10 Ac 0.25000 0.67683 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.33897 0.33901 1.00000
  Tl2 Tl 0.75000 0.99996 0.66099 1.00000
  Tl3 Tl 0.75000 0.66078 0.00000 1.00000
  Tl4 Tl 0.25000 0.66103 0.66099 1.00000
  Tl5 Tl 0.25000 0.00004 0.33901 1.00000
  Tl6 Tl 0.25000 0.33922 1.00000 1.00000
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