CsDyTe2
Alexandria ALEXAlex-ID: agm071246930 · Space group: P4_332 (#212)
Basic Information
Formula
CsDyTe2
Alex-ID
agm071246930
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,075.97
ų
Cell a
14.5432
Å
Cell b
14.5432
Å
Cell c
14.5432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsDyTe2
Cs
12.00 · 25.0%
Dy
12.00 · 25.0%
Te
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2817
eV/atom
Formation energy
-1.1040
eV/atom
Corrected total energy
-193.9122
eV
Raw total energy
-193.9122
eV
Electronic Structure
Indirect band gap
2.1353
eV
Direct band gap
2.1353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11068_spg212
Decomposition
CsDyTe2
Computed at
2024-08-07 09:03:04.687836
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: agm071246930).
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 agm071246930
data_agm071246930
_cell_length_a 14.54322
_cell_length_b 14.54322
_cell_length_c 14.54322
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3075.96839
_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 0.62500 0.21812 0.03188 1.00000
Cs2 Cs 0.87500 0.78188 0.53188 1.00000
Cs3 Cs 0.37500 0.71812 0.46812 1.00000
Cs4 Cs 0.12500 0.28188 0.96812 1.00000
Cs5 Cs 0.03188 0.62500 0.21812 1.00000
Cs6 Cs 0.53188 0.87500 0.78188 1.00000
Cs7 Cs 0.46812 0.37500 0.71812 1.00000
Cs8 Cs 0.96812 0.12500 0.28188 1.00000
Cs9 Cs 0.21812 0.03188 0.62500 1.00000
Cs10 Cs 0.78188 0.53188 0.87500 1.00000
Cs11 Cs 0.71812 0.46812 0.37500 1.00000
Cs12 Cs 0.28188 0.96812 0.12500 1.00000
Dy1 Dy 0.62500 0.88942 0.36058 1.00000
Dy2 Dy 0.87500 0.11058 0.86058 1.00000
Dy3 Dy 0.37500 0.38942 0.13942 1.00000
Dy4 Dy 0.12500 0.61058 0.63942 1.00000
Dy5 Dy 0.36058 0.62500 0.88942 1.00000
Dy6 Dy 0.86058 0.87500 0.11058 1.00000
Dy7 Dy 0.13942 0.37500 0.38942 1.00000
Dy8 Dy 0.63942 0.12500 0.61058 1.00000
Dy9 Dy 0.88942 0.36058 0.62500 1.00000
Dy10 Dy 0.11058 0.86058 0.87500 1.00000
Dy11 Dy 0.38942 0.13942 0.37500 1.00000
Dy12 Dy 0.61058 0.63942 0.12500 1.00000
Te1 Te 0.58945 0.69560 0.32217 1.00000
Te2 Te 0.91055 0.30440 0.82217 1.00000
Te3 Te 0.41055 0.19560 0.17783 1.00000
Te4 Te 0.08945 0.80440 0.67783 1.00000
Te5 Te 0.32217 0.58945 0.69560 1.00000
Te6 Te 0.82217 0.91055 0.30440 1.00000
Te7 Te 0.17783 0.41055 0.19560 1.00000
Te8 Te 0.67783 0.08945 0.80440 1.00000
Te9 Te 0.69560 0.32217 0.58945 1.00000
Te10 Te 0.30440 0.82217 0.91055 1.00000
Te11 Te 0.19560 0.17783 0.41055 1.00000
Te12 Te 0.80440 0.67783 0.08945 1.00000
Te13 Te 0.94560 0.33945 0.42783 1.00000
Te14 Te 0.55440 0.66055 0.92783 1.00000
Te15 Te 0.44560 0.16055 0.57217 1.00000
Te16 Te 0.05440 0.83945 0.07217 1.00000
Te17 Te 0.83945 0.07217 0.05440 1.00000
Te18 Te 0.16055 0.57217 0.44560 1.00000
Te19 Te 0.66055 0.92783 0.55440 1.00000
Te20 Te 0.33945 0.42783 0.94560 1.00000
Te21 Te 0.57217 0.44560 0.16055 1.00000
Te22 Te 0.07217 0.05440 0.83945 1.00000
Te23 Te 0.42783 0.94560 0.33945 1.00000
Te24 Te 0.92783 0.55440 0.66055 1.00000
