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NaTb3(NdTe3)2

Alexandria ALEX

Alex-ID: agm004613622 · Space group: C2/m (#12)

Basic Information

Formula
NaTb3(NdTe3)2
Alex-ID
agm004613622
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.15
ų
Cell a
4.4099
Å
Cell b
8.9430
Å
Cell c
9.9621
Å
α angle
103.41
°
β angle
102.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb3(NdTe3)2
Na
1.00 · 8.3%
Tb
3.00 · 25.0%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.3618
eV/atom
Corrected total energy
-59.9521
eV
Raw total energy
-59.9521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0596
eV
DOS at Fermi level
4.1060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbNdTe2 NaTbTe2

Computed at

2022-06-28 02:08:55.332863

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: agm004613622).

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 agm004613622
data_agm004613622
_cell_length_a     4.40992
_cell_length_b     8.94303
_cell_length_c     9.96210
_cell_angle_alpha  103.40764
_cell_angle_beta   102.78744
_cell_angle_gamma  90.00000
_cell_volume       372.15263
_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 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83341 0.17200 0.66682 1.00000
  Tb3 Tb 0.16659 0.82800 0.33318 1.00000
  Nd1 Nd 0.82898 0.65569 0.65796 1.00000
  Nd2 Nd 0.17102 0.34431 0.34204 1.00000
  Te1 Te 0.33227 0.92260 0.66455 1.00000
  Te2 Te 0.66228 0.58994 0.32456 1.00000
  Te3 Te 0.66773 0.07740 0.33545 1.00000
  Te4 Te 0.99937 0.25300 0.99875 1.00000
  Te5 Te 0.00063 0.74700 0.00125 1.00000
  Te6 Te 0.33772 0.41006 0.67544 1.00000
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