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Nd4Tl3

Alexandria ALEX

Alex-ID: agm003289554 · Space group: R-3 (#148)

Basic Information

Formula
Nd4Tl3
Alex-ID
agm003289554
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
428.10
ų
Cell a
6.8099
Å
Cell b
8.8171
Å
Cell c
8.8171
Å
α angle
113.61
°
β angle
104.92
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Tl3
Nd
8.00 · 57.1%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.3106
eV/atom
Corrected total energy
-56.7256
eV
Raw total energy
-56.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
18.7981
Total magnetisation
0.0368
μB

Additional Information

Prototype ID

A3B4_36_spg148

Decomposition

Nd5Tl3 NdTl

Computed at

2022-01-16 16:28:59.933021

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: agm003289554).

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 agm003289554
data_agm003289554
_cell_length_a     6.80991
_cell_length_b     8.81711
_cell_length_c     8.81711
_cell_angle_alpha  113.61437
_cell_angle_beta   104.91884
_cell_angle_gamma  104.91884
_cell_volume       428.09545
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.92762 0.69023 0.54764 1.00000
  Nd4 Nd 0.37998 0.45236 0.14259 1.00000
  Nd5 Nd 0.23739 0.85741 0.30977 1.00000
  Nd6 Nd 0.07238 0.30977 0.45236 1.00000
  Nd7 Nd 0.62002 0.54764 0.85741 1.00000
  Nd8 Nd 0.76261 0.14259 0.69023 1.00000
  Tl1 Tl 0.12378 0.60132 0.87596 1.00000
  Tl2 Tl 0.24782 0.12404 0.72536 1.00000
  Tl3 Tl 0.52246 0.27464 0.39868 1.00000
  Tl4 Tl 0.87622 0.39868 0.12404 1.00000
  Tl5 Tl 0.75218 0.87596 0.27464 1.00000
  Tl6 Tl 0.47754 0.72536 0.60132 1.00000
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