Navigation

HEAS Data Platform · Materials Science Database

CsNd(TeO4)2

Alexandria ALEX

Alex-ID: agm004874615 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
CsNd(TeO4)2
Alex-ID
agm004874615
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
285.99
ų
Cell a
6.0711
Å
Cell b
6.0711
Å
Cell c
8.9595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNd(TeO4)2
Cs
1.00 · 8.3%
Nd
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-2.0330
eV/atom
Corrected total energy
-75.9736
eV
Raw total energy
-70.3553
eV

Electronic Structure

Indirect band gap
2.7241
eV
Direct band gap
2.7241
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0914
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Cs2TeO4 Cs(TeO3)2 Nd2TeO6 CsO12

Computed at

2023-01-07 15:56:26.676855

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: agm004874615).

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 agm004874615
data_agm004874615
_cell_length_a     6.07112
_cell_length_b     6.07112
_cell_length_c     8.95946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       285.98975
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.66667 0.33333 0.26492 1.00000
  Te2 Te 0.33333 0.66667 0.73508 1.00000
  O1 O 0.33333 0.66667 0.93826 1.00000
  O2 O 0.34398 0.22717 0.33715 1.00000
  O3 O 0.77283 0.11680 0.33715 1.00000
  O4 O 0.66667 0.33333 0.06174 1.00000
  O5 O 0.22717 0.88320 0.66285 1.00000
  O6 O 0.65602 0.77283 0.66285 1.00000
  O7 O 0.11680 0.34398 0.66285 1.00000
  O8 O 0.88320 0.65602 0.33715 1.00000
Get direct link