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Nd4Al2Tl

Alexandria ALEX

Alex-ID: agm005998549 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Al2Tl
Alex-ID
agm005998549
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.74
ų
Cell a
5.3057
Å
Cell b
5.3057
Å
Cell c
9.0936
Å
α angle
73.04
°
β angle
73.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Al2Tl
Tl
1.00 · 14.3%
Nd
4.00 · 57.1%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-0.2159
eV/atom
Corrected total energy
-30.4585
eV
Raw total energy
-30.4585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9135
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

NdAl Nd5Tl3 Nd

Computed at

2023-08-28 17:16:55

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: agm005998549).

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 agm005998549
data_agm005998549
_cell_length_a     5.30570
_cell_length_b     5.30570
_cell_length_c     9.09361
_cell_angle_alpha  73.03863
_cell_angle_beta   73.03863
_cell_angle_gamma  59.99999
_cell_volume       208.73682
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.86905 0.86905 0.39285 1.00000
  Nd2 Nd 0.13095 0.13095 0.60715 1.00000
  Nd3 Nd 0.61593 0.61593 0.15222 1.00000
  Nd4 Nd 0.38407 0.38407 0.84778 1.00000
  Al1 Al 0.74774 0.74774 0.75678 1.00000
  Al2 Al 0.25226 0.25226 0.24322 1.00000
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