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Cs2NdTe9

Alexandria ALEX

Alex-ID: agm102054571 · Space group: P1 (#1)

Basic Information

Formula
Cs2NdTe9
Alex-ID
agm102054571
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
500.08
ų
Cell a
4.4916
Å
Cell b
12.0499
Å
Cell c
9.8624
Å
α angle
109.85
°
β angle
89.01
°
γ angle
85.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NdTe9
Cs
2.00 · 16.7%
Nd
1.00 · 8.3%
Te
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.5863
eV/atom
Corrected total energy
-41.7962
eV
Raw total energy
-41.7962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_119_spg2

Decomposition

NdTe3 Cs2Te5 Te

Computed at

2025-05-21 13:10:34

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: agm102054571).

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 agm102054571
data_agm102054571
_cell_length_a     4.49161
_cell_length_b     12.04992
_cell_length_c     9.86237
_cell_angle_alpha  109.84678
_cell_angle_beta   89.00655
_cell_angle_gamma  85.62175
_cell_volume       500.08355
_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 0.13935 0.68810 0.33753 1.00000
  Cs2 Cs 0.17887 0.30729 0.69172 1.00000
  Nd1 Nd 0.16142 0.94226 0.95559 1.00000
  Te1 Te 0.66628 0.85926 0.13703 1.00000
  Te2 Te 0.61827 0.49305 0.00006 1.00000
  Te3 Te 0.66279 0.50259 0.51809 1.00000
  Te4 Te 0.73417 0.34385 0.22742 1.00000
  Te5 Te 0.63139 0.11065 0.89306 1.00000
  Te6 Te 0.15256 0.17062 0.27377 1.00000
  Te7 Te 0.58900 0.65602 0.85617 1.00000
  Te8 Te 0.78715 0.05269 0.40611 1.00000
  Te9 Te 0.67876 0.87365 0.70345 1.00000
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