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NdAgTe3Pb

Alexandria ALEX

Alex-ID: agm005035689 · Space group: P2_1/m (#11)

Basic Information

Formula
NdAgTe3Pb
Alex-ID
agm005035689
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
391.49
ų
Cell a
4.3387
Å
Cell b
9.2311
Å
Cell c
9.9251
Å
α angle
99.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAgTe3Pb
Nd
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.7452
eV/atom
Corrected total energy
-50.4564
eV
Raw total energy
-50.4564
eV

Electronic Structure

Indirect band gap
1.1857
eV
Direct band gap
1.2253
eV
DOS at Fermi level
-0.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Nd(AgTe)3 Nd8Te15 Ag TePb

Computed at

2022-07-05 10:03:36.575155

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: agm005035689).

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 agm005035689
data_agm005035689
_cell_length_a     4.33873
_cell_length_b     9.23109
_cell_length_c     9.92514
_cell_angle_alpha  99.98422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.49398
_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
  Nd1 Nd 0.25000 0.16649 0.23836 1.00000
  Nd2 Nd 0.75000 0.83351 0.76164 1.00000
  Ag1 Ag 0.25000 0.07783 0.58034 1.00000
  Ag2 Ag 0.75000 0.92217 0.41966 1.00000
  Te1 Te 0.75000 0.91292 0.12645 1.00000
  Te2 Te 0.25000 0.08708 0.87355 1.00000
  Te3 Te 0.25000 0.75529 0.51367 1.00000
  Te4 Te 0.75000 0.24471 0.48633 1.00000
  Te5 Te 0.75000 0.39367 0.15216 1.00000
  Te6 Te 0.25000 0.60633 0.84784 1.00000
  Pb1 Pb 0.25000 0.65884 0.16972 1.00000
  Pb2 Pb 0.75000 0.34116 0.83028 1.00000
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