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CsDyAlTe4

Alexandria ALEX

Alex-ID: agm005054875 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsDyAlTe4
Alex-ID
agm005054875
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
525.11
ų
Cell a
7.6594
Å
Cell b
6.6172
Å
Cell c
10.7880
Å
α angle
90.00
°
β angle
106.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsDyAlTe4
Cs
2.00 · 14.3%
Dy
2.00 · 14.3%
Al
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.9244
eV/atom
Corrected total energy
-56.4867
eV
Raw total energy
-56.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.7734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

DyTe3 Dy2Te3 CsAlTe2

Computed at

2022-07-15 07:43:20.812416

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: agm005054875).

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 agm005054875
data_agm005054875
_cell_length_a     7.65936
_cell_length_b     6.61722
_cell_length_c     10.78801
_cell_angle_alpha  90.00000
_cell_angle_beta   106.18206
_cell_angle_gamma  90.00000
_cell_volume       525.11359
_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 0.76406 0.75000 0.95045 1.00000
  Cs2 Cs 0.23594 0.25000 0.04955 1.00000
  Dy1 Dy 0.74642 0.75000 0.44965 1.00000
  Dy2 Dy 0.25358 0.25000 0.55035 1.00000
  Al1 Al 0.26334 0.75000 0.33928 1.00000
  Al2 Al 0.73666 0.25000 0.66072 1.00000
  Te1 Te 0.01401 0.50913 0.69668 1.00000
  Te2 Te 0.98599 0.00913 0.30332 1.00000
  Te3 Te 0.98599 0.49087 0.30332 1.00000
  Te4 Te 0.01401 0.99087 0.69668 1.00000
  Te5 Te 0.45733 0.75000 0.18080 1.00000
  Te6 Te 0.54267 0.25000 0.81920 1.00000
  Te7 Te 0.43135 0.75000 0.58341 1.00000
  Te8 Te 0.56865 0.25000 0.41659 1.00000
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