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NaNd5Tl6

Alexandria ALEX

Alex-ID: agm003677571 · Space group: Cmmm (#65)

Basic Information

Formula
NaNd5Tl6
Alex-ID
agm003677571
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
352.26
ų
Cell a
9.5601
Å
Cell b
5.4555
Å
Cell c
8.6647
Å
α angle
71.65
°
β angle
79.65
°
γ angle
55.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd5Tl6
Na
1.00 · 8.3%
Nd
5.00 · 41.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.3424
eV/atom
Corrected total energy
-43.4872
eV
Raw total energy
-43.4872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
9.9182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

NaNdTl2 NdTl

Computed at

2022-04-28 05:02:25.417385

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: agm003677571).

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 agm003677571
data_agm003677571
_cell_length_a     9.56008
_cell_length_b     5.45553
_cell_length_c     8.66466
_cell_angle_alpha  71.65035
_cell_angle_beta   79.65247
_cell_angle_gamma  55.21129
_cell_volume       352.26372
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.16722 0.66556 1.00000
  Nd2 Nd 0.00000 0.33934 0.32133 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 1.00000 0.66066 0.67867 1.00000
  Nd5 Nd 0.50000 0.83278 0.33444 1.00000
  Tl1 Tl 0.75598 0.07949 0.32966 1.00000
  Tl2 Tl 0.24402 0.59086 0.32966 1.00000
  Tl3 Tl 0.24709 0.25336 0.00000 1.00000
  Tl4 Tl 0.75291 0.74664 1.00000 1.00000
  Tl5 Tl 0.75598 0.40914 0.67034 1.00000
  Tl6 Tl 0.24402 0.92051 0.67034 1.00000
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