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CsNd2(Te2Pb)3

Alexandria ALEX

Alex-ID: agm004614875 · Space group: C2/m (#12)

Basic Information

Formula
CsNd2(Te2Pb)3
Alex-ID
agm004614875
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
445.40
ų
Cell a
4.5850
Å
Cell b
9.7592
Å
Cell c
10.4193
Å
α angle
101.38
°
β angle
102.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNd2(Te2Pb)3
Cs
1.00 · 8.3%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.8054
eV/atom
Corrected total energy
-50.0406
eV
Raw total energy
-50.0406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

CsNdTe2 Nd2Te3 Pb TePb

Computed at

2022-06-30 09:56:30.831578

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: agm004614875).

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 agm004614875
data_agm004614875
_cell_length_a     4.58503
_cell_length_b     9.75916
_cell_length_c     10.41927
_cell_angle_alpha  101.37844
_cell_angle_beta   102.71059
_cell_angle_gamma  90.00000
_cell_volume       445.39743
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.82955 0.64919 0.65910 1.00000
  Nd2 Nd 0.17045 0.35081 0.34090 1.00000
  Te1 Te 0.31569 0.88273 0.63137 1.00000
  Te2 Te 0.66744 0.58923 0.33489 1.00000
  Te3 Te 0.68431 0.11727 0.36863 1.00000
  Te4 Te 0.01428 0.28325 0.02856 1.00000
  Te5 Te 0.98572 0.71675 0.97144 1.00000
  Te6 Te 0.33256 0.41077 0.66511 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.84123 0.15583 0.68246 1.00000
  Pb3 Pb 0.15877 0.84417 0.31754 1.00000
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