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NaTh(Te2Pb)2

Alexandria ALEX

Alex-ID: agm004833136 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
NaTh(Te2Pb)2
Alex-ID
agm004833136
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
273.96
ų
Cell a
4.4141
Å
Cell b
8.0000
Å
Cell c
8.1035
Å
α angle
106.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTh(Te2Pb)2
Na
1.00 · 12.5%
Th
1.00 · 12.5%
Te
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.6911
eV/atom
Corrected total energy
-34.2540
eV
Raw total energy
-34.2540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Na2ThTe3 ThTe2 Pb TePb

Computed at

2023-01-27 07:43:20.403099

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: agm004833136).

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 agm004833136
data_agm004833136
_cell_length_a     4.41407
_cell_length_b     8.00001
_cell_length_c     8.10355
_cell_angle_alpha  106.78635
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.96349
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.25634 0.24438 1.00000
  Te2 Te 0.50000 0.74366 0.75562 1.00000
  Te3 Te 0.00000 0.25671 0.75830 1.00000
  Te4 Te 0.00000 0.74329 0.24170 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
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