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NaTb2YTl4

Alexandria ALEX

Alex-ID: agm017446967 · Space group: R-3m (#166)

Basic Information

Formula
NaTb2YTl4
Alex-ID
agm017446967
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.05
ų
Cell a
5.3219
Å
Cell b
5.3219
Å
Cell c
9.3413
Å
α angle
73.99
°
β angle
106.01
°
γ angle
119.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb2YTl4
Na
1.00 · 12.5%
Tb
2.00 · 25.0%
Y
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.3026
eV/atom
Corrected total energy
-28.9326
eV
Raw total energy
-28.9326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
4.8372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TbY2Tl3 Tb3YTl4 NaTbTl2

Computed at

2025-07-01 06:05:13

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: agm017446967).

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 agm017446967
data_agm017446967
_cell_length_a     5.32191
_cell_length_b     5.32191
_cell_length_c     9.34129
_cell_angle_alpha  73.99392
_cell_angle_beta   106.00608
_cell_angle_gamma  119.58483
_cell_volume       218.05198
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.75465 0.24535 0.76189 1.00000
  Tb2 Tb 0.24535 0.75465 0.23811 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.37537 0.62463 0.62607 1.00000
  Tl2 Tl 0.87472 0.12528 0.12471 1.00000
  Tl3 Tl 0.12528 0.87472 0.87529 1.00000
  Tl4 Tl 0.62463 0.37537 0.37393 1.00000
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