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Na3Tb2TmTe6

Alexandria ALEX

Alex-ID: agm017671860 · Space group: C2/m (#12)

Basic Information

Formula
Na3Tb2TmTe6
Alex-ID
agm017671860
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.68
ų
Cell a
10.1454
Å
Cell b
10.1454
Å
Cell c
9.1321
Å
α angle
74.50
°
β angle
74.50
°
γ angle
25.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tb2TmTe6
Na
3.00 · 25.0%
Tb
2.00 · 16.7%
Tm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.3111
eV/atom
Corrected total energy
-52.2762
eV
Raw total energy
-52.2762
eV

Electronic Structure

Indirect band gap
1.1723
eV
Direct band gap
1.2979
eV
DOS at Fermi level
-0.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaTbTe2 NaTmTe2

Computed at

2024-11-02 02:47:00.423731

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: agm017671860).

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 agm017671860
data_agm017671860
_cell_length_a     10.14542
_cell_length_b     10.14542
_cell_length_c     9.13206
_cell_angle_alpha  74.50357
_cell_angle_beta   74.50357
_cell_angle_gamma  25.18265
_cell_volume       384.67815
_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
  Na2 Na 0.16720 0.16720 0.66530 1.00000
  Na3 Na 0.83280 0.83280 0.33470 1.00000
  Tb1 Tb 0.16616 0.16616 0.16689 1.00000
  Tb2 Tb 0.83384 0.83384 0.83311 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.66120 0.66120 0.40859 1.00000
  Te2 Te 0.32962 0.32962 0.07479 1.00000
  Te3 Te 0.33880 0.33880 0.59141 1.00000
  Te4 Te 0.99692 0.99692 0.73599 1.00000
  Te5 Te 0.00308 0.00308 0.26401 1.00000
  Te6 Te 0.67038 0.67038 0.92521 1.00000
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