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NaTm(Te2Pb)2

Alexandria ALEX

Alex-ID: agm111836780 · Space group: Cmmm (#65)

Basic Information

Formula
NaTm(Te2Pb)2
Alex-ID
agm111836780
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
269.12
ų
Cell a
7.9385
Å
Cell b
4.5056
Å
Cell c
7.9432
Å
α angle
90.00
°
β angle
108.70
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.8417
eV/atom
Corrected total energy
-32.5079
eV
Raw total energy
-32.5079
eV

Electronic Structure

Indirect band gap
1.1535
eV
Direct band gap
1.3304
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

NaTmTe2 TePb

Computed at

2025-07-01 06:06:05

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: agm111836780).

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 agm111836780
data_agm111836780
_cell_length_a     7.93848
_cell_length_b     4.50565
_cell_length_c     7.94323
_cell_angle_alpha  90.00000
_cell_angle_beta   108.69586
_cell_angle_gamma  90.00000
_cell_volume       269.12162
_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 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.76907 0.50000 0.76907 1.00000
  Te2 Te 0.23093 0.50000 0.23093 1.00000
  Te3 Te 0.75990 0.00000 0.24010 1.00000
  Te4 Te 0.24010 0.00000 0.75990 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
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