Na2Tb3Te4(ClO4)3
Alexandria ALEXAlex-ID: agm010149802 · Space group: P2/c (#13)
Basic Information
Formula
Na2Tb3Te4(ClO4)3
Alex-ID
agm010149802
Elements
5
Sites
48
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
825.58
ų
Cell a
5.6049
Å
Cell b
8.7498
Å
Cell c
16.8356
Å
α angle
89.27
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Tb3Te4(ClO4)3
Na
4.00 · 8.3%
Tb
6.00 · 12.5%
Te
8.00 · 16.7%
Cl
6.00 · 12.5%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4634
eV/atom
Corrected total energy
-302.9683
eV
Raw total energy
-286.1133
eV
Electronic Structure
Indirect band gap
3.5565
eV
Direct band gap
3.6335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C3D4E12_0_spg13
Decomposition
Na2Tb3Te4(ClO4)3
Computed at
2024-09-05 11:52:00.242595
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: agm010149802).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010149802
data_agm010149802
_cell_length_a 5.60489
_cell_length_b 8.74983
_cell_length_c 16.83560
_cell_angle_alpha 89.27194
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 825.58132
_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
Na1 Na 0.28881 0.82681 0.40137 1.00000
Na2 Na 0.28881 0.17319 0.09863 1.00000
Na3 Na 0.71119 0.17319 0.59863 1.00000
Na4 Na 0.71119 0.82681 0.90137 1.00000
Tb1 Tb 0.25293 0.50000 0.25000 1.00000
Tb2 Tb 0.74707 0.50000 0.75000 1.00000
Tb3 Tb 0.24892 0.50314 0.58444 1.00000
Tb4 Tb 0.24892 0.49686 0.91556 1.00000
Tb5 Tb 0.75108 0.49686 0.41556 1.00000
Tb6 Tb 0.75108 0.50314 0.08444 1.00000
Te1 Te 0.19469 0.76939 0.76790 1.00000
Te2 Te 0.19469 0.23061 0.73210 1.00000
Te3 Te 0.80531 0.23061 0.23210 1.00000
Te4 Te 0.80531 0.76939 0.26790 1.00000
Te5 Te 0.29902 0.76434 0.06256 1.00000
Te6 Te 0.29902 0.23566 0.43744 1.00000
Te7 Te 0.70098 0.23566 0.93744 1.00000
Te8 Te 0.70098 0.76434 0.56256 1.00000
Cl1 Cl 0.24131 0.00000 0.25000 1.00000
Cl2 Cl 0.75869 0.00000 0.75000 1.00000
Cl3 Cl 0.25739 0.00892 0.58235 1.00000
Cl4 Cl 0.25739 0.99108 0.91765 1.00000
Cl5 Cl 0.74261 0.99108 0.41765 1.00000
Cl6 Cl 0.74261 0.00892 0.08235 1.00000
O1 O 0.44690 0.64707 0.81194 1.00000
O2 O 0.44690 0.35293 0.68806 1.00000
O3 O 0.55310 0.35293 0.18806 1.00000
O4 O 0.55310 0.64707 0.31194 1.00000
O5 O 0.07130 0.64229 0.68589 1.00000
O6 O 0.07130 0.35771 0.81411 1.00000
O7 O 0.92870 0.35771 0.31411 1.00000
O8 O 0.92870 0.64229 0.18589 1.00000
O9 O 0.02038 0.67032 0.34055 1.00000
O10 O 0.02038 0.32968 0.15945 1.00000
O11 O 0.97962 0.32968 0.65945 1.00000
O12 O 0.97962 0.67032 0.84055 1.00000
O13 O 0.05614 0.63665 0.02116 1.00000
O14 O 0.05614 0.36335 0.47884 1.00000
O15 O 0.94386 0.36335 0.97884 1.00000
O16 O 0.94386 0.63665 0.52116 1.00000
O17 O 0.42385 0.63361 0.14415 1.00000
O18 O 0.42385 0.36639 0.35585 1.00000
O19 O 0.57615 0.36639 0.85585 1.00000
O20 O 0.57615 0.63361 0.64415 1.00000
O21 O 0.48050 0.66794 0.49175 1.00000
O22 O 0.48050 0.33206 0.00825 1.00000
O23 O 0.51950 0.33206 0.50825 1.00000
O24 O 0.51950 0.66794 0.99175 1.00000
