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NaDy2Tl3

Alexandria ALEX

Alex-ID: agm017383403 · Space group: Cmmm (#65)

Basic Information

Formula
NaDy2Tl3
Alex-ID
agm017383403
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.47
ų
Cell a
8.5834
Å
Cell b
8.5834
Å
Cell c
7.3903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy2Tl3
Na
2.00 · 16.7%
Dy
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.2560
eV/atom
Corrected total energy
-38.3221
eV
Raw total energy
-38.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
9.0346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

NaDyTl2 DyTl

Computed at

2025-04-15 07:02:42

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: agm017383403).

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 agm017383403
data_agm017383403
_cell_length_a     8.58337
_cell_length_b     8.58337
_cell_length_c     7.39034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.28975
_cell_volume       325.47200
_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 0.33277 0.66723 0.50000 1.00000
  Na2 Na 0.66723 0.33277 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.33010 0.66990 0.00000 1.00000
  Dy4 Dy 0.66990 0.33010 0.00000 1.00000
  Tl1 Tl 0.83234 0.16766 0.25379 1.00000
  Tl2 Tl 0.50000 0.50000 0.75052 1.00000
  Tl3 Tl 0.16766 0.83234 0.74621 1.00000
  Tl4 Tl 0.83234 0.16766 0.74621 1.00000
  Tl5 Tl 0.16766 0.83234 0.25379 1.00000
  Tl6 Tl 0.50000 0.50000 0.24948 1.00000
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