Cs3Nd7Te12
Alexandria ALEXAlex-ID: agm008201648 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Cs3Nd7Te12
Alex-ID
agm008201648
Elements
3
Sites
44
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,863.70
ų
Cell a
4.5876
Å
Cell b
14.0217
Å
Cell c
28.9731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Nd7Te12
Cs
6.00 · 13.6%
Nd
14.00 · 31.8%
Te
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0021
eV/atom
Formation energy
-1.4336
eV/atom
Corrected total energy
-210.4314
eV
Raw total energy
-210.4314
eV
Electronic Structure
Indirect band gap
0.8603
eV
Direct band gap
0.8603
eV
DOS at Fermi level
-0.1083
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C12_13_spg31
Decomposition
CsNdTe2 Nd2Te3
Computed at
2025-01-19 11:55:16
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: agm008201648).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008201648
data_agm008201648
_cell_length_a 4.58756
_cell_length_b 14.02171
_cell_length_c 28.97305
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1863.70327
_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 0.53314 0.12800 1.00000
Cs2 Cs 0.00000 0.96054 0.86436 1.00000
Cs3 Cs 0.50000 0.03946 0.36436 1.00000
Cs4 Cs 0.50000 0.46686 0.62800 1.00000
Cs5 Cs 0.00000 0.80382 0.47422 1.00000
Cs6 Cs 0.50000 0.19618 0.97422 1.00000
Nd1 Nd 0.00000 0.46393 0.41702 1.00000
Nd2 Nd 0.00000 0.03075 0.58507 1.00000
Nd3 Nd 0.50000 0.96925 0.08507 1.00000
Nd4 Nd 0.50000 0.53607 0.91702 1.00000
Nd5 Nd 0.50000 0.24409 0.49920 1.00000
Nd6 Nd 0.00000 0.75591 0.99920 1.00000
Nd7 Nd 0.00000 0.33022 0.81830 1.00000
Nd8 Nd 0.00000 0.17310 0.18148 1.00000
Nd9 Nd 0.50000 0.82690 0.68148 1.00000
Nd10 Nd 0.50000 0.66978 0.31830 1.00000
Nd11 Nd 0.00000 0.65736 0.78706 1.00000
Nd12 Nd 0.00000 0.84081 0.21267 1.00000
Nd13 Nd 0.50000 0.15919 0.71267 1.00000
Nd14 Nd 0.50000 0.34264 0.28706 1.00000
Te1 Te 0.00000 0.39660 0.51956 1.00000
Te2 Te 0.00000 0.08730 0.47954 1.00000
Te3 Te 0.50000 0.91270 0.97954 1.00000
Te4 Te 0.50000 0.60340 0.01956 1.00000
Te5 Te 0.00000 0.31092 0.71034 1.00000
Te6 Te 0.00000 0.19115 0.28924 1.00000
Te7 Te 0.50000 0.80885 0.78924 1.00000
Te8 Te 0.50000 0.68908 0.21034 1.00000
Te9 Te 0.00000 0.67379 0.67796 1.00000
Te10 Te 0.00000 0.82469 0.32362 1.00000
Te11 Te 0.50000 0.17531 0.82362 1.00000
Te12 Te 0.50000 0.32621 0.17796 1.00000
Te13 Te 0.00000 0.38117 0.92432 1.00000
Te14 Te 0.00000 0.12497 0.07574 1.00000
Te15 Te 0.50000 0.87503 0.57574 1.00000
Te16 Te 0.50000 0.61883 0.42432 1.00000
Te17 Te 0.00000 0.50482 0.30366 1.00000
Te18 Te 0.00000 0.99469 0.69768 1.00000
Te19 Te 0.50000 0.00531 0.19768 1.00000
Te20 Te 0.50000 0.49518 0.80366 1.00000
Te21 Te 0.00000 0.68805 0.89562 1.00000
Te22 Te 0.00000 0.81558 0.10413 1.00000
Te23 Te 0.50000 0.18442 0.60413 1.00000
Te24 Te 0.50000 0.31195 0.39562 1.00000
