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Na3Tb2ErTe6

Alexandria ALEX

Alex-ID: agm023554384 · Space group: C2/m (#12)

Basic Information

Formula
Na3Tb2ErTe6
Alex-ID
agm023554384
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.34
ų
Cell a
10.1466
Å
Cell b
10.1466
Å
Cell c
9.1351
Å
α angle
74.56
°
β angle
74.56
°
γ angle
25.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tb2ErTe6
Na
3.00 · 25.0%
Tb
2.00 · 16.7%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.3145
eV/atom
Corrected total energy
-52.4088
eV
Raw total energy
-52.4088
eV

Electronic Structure

Indirect band gap
1.1690
eV
Direct band gap
1.3071
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

NaErTe2 NaTbTe2

Computed at

2024-11-15 09:03:37.912183

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: agm023554384).

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 agm023554384
data_agm023554384
_cell_length_a     10.14661
_cell_length_b     10.14661
_cell_length_c     9.13510
_cell_angle_alpha  74.56071
_cell_angle_beta   74.56071
_cell_angle_gamma  25.20631
_cell_volume       385.34469
_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 0.50000 1.00000
  Na2 Na 0.83295 0.83295 0.83370 1.00000
  Na3 Na 0.16705 0.16705 0.16630 1.00000
  Tb1 Tb 0.83367 0.83367 0.33288 1.00000
  Tb2 Tb 0.16633 0.16633 0.66712 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.33829 0.33829 0.09158 1.00000
  Te2 Te 0.67035 0.67035 0.42586 1.00000
  Te3 Te 0.66171 0.66171 0.90842 1.00000
  Te4 Te 0.00327 0.00327 0.76293 1.00000
  Te5 Te 0.99673 0.99673 0.23707 1.00000
  Te6 Te 0.32965 0.32965 0.57414 1.00000
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