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NaNd6Tl5

Alexandria ALEX

Alex-ID: agm003677572 · Space group: C2/m (#12)

Basic Information

Formula
NaNd6Tl5
Alex-ID
agm003677572
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.10
ų
Cell a
10.3017
Å
Cell b
6.7054
Å
Cell c
6.6239
Å
α angle
59.59
°
β angle
84.36
°
γ angle
78.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd6Tl5
Na
1.00 · 8.3%
Nd
6.00 · 50.0%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.1687
eV/atom
Corrected total energy
-43.8086
eV
Raw total energy
-43.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.1181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Nd5Tl3 NdTl Na

Computed at

2022-04-09 23:52:56.333735

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: agm003677572).

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 agm003677572
data_agm003677572
_cell_length_a     10.30168
_cell_length_b     6.70540
_cell_length_c     6.62394
_cell_angle_alpha  59.59235
_cell_angle_beta   84.35629
_cell_angle_gamma  78.79646
_cell_volume       387.10155
_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 0.73415 0.09350 0.35511 1.00000
  Nd2 Nd 0.26585 0.55139 0.35511 1.00000
  Nd3 Nd 0.23799 0.27759 1.00000 1.00000
  Nd4 Nd 0.76201 0.72241 0.00000 1.00000
  Nd5 Nd 0.73415 0.44861 0.64489 1.00000
  Nd6 Nd 0.26585 0.90650 0.64489 1.00000
  Tl1 Tl 0.50000 0.14466 0.71068 1.00000
  Tl2 Tl 1.00000 0.30827 0.38346 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.69173 0.61654 1.00000
  Tl5 Tl 0.50000 0.85534 0.28932 1.00000
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