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CsNdTe4

Alexandria ALEX

Alex-ID: agm005245993 · Space group: P4/mmm (#123)

Basic Information

Formula
CsNdTe4
Alex-ID
agm005245993
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
860.93
ų
Cell a
8.3710
Å
Cell b
8.3710
Å
Cell c
12.2859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNdTe4
Cs
2.00 · 16.7%
Nd
2.00 · 16.7%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5800
eV/atom
Formation energy
-0.3953
eV/atom
Corrected total energy
-41.1349
eV
Raw total energy
-41.1349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1236
eV
DOS at Fermi level
2.8538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_706_spg123

Decomposition

CsNdTe4

Computed at

2023-05-06 12:22:05.536766

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: agm005245993).

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 agm005245993
data_agm005245993
_cell_length_a     8.37102
_cell_length_b     8.37102
_cell_length_c     12.28595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       860.92543
_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 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.32448 0.78369 1.00000
  Te2 Te 0.00000 0.67552 0.78369 1.00000
  Te3 Te 0.32448 0.00000 0.78369 1.00000
  Te4 Te 0.67552 0.00000 0.21631 1.00000
  Te5 Te 0.00000 0.67552 0.21631 1.00000
  Te6 Te 0.67552 0.00000 0.78369 1.00000
  Te7 Te 0.32448 0.00000 0.21631 1.00000
  Te8 Te 0.00000 0.32448 0.21631 1.00000
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