CaDy(GeTe2)3

Alexandria ALEX

Alex-ID: agm071361874 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

CaDy(GeTe2)3

Alex-ID

agm071361874

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,810.91

Å³

Cell a

12.1889

Cell b

12.1889

Cell c

12.1889

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaDy(GeTe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.1150

eV/atom

Formation energy

-0.5623

eV/atom

Corrected total energy

-181.9740

Raw total energy

-181.9740

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.1753

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D6_159_spg212

Decomposition

DyTe3 Dy2Te3 CaTe GeTe

Computed at

2024-09-09 10:06:39.198854

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: agm071361874).

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 agm071361874
data_agm071361874
_cell_length_a     12.18894
_cell_length_b     12.18894
_cell_length_c     12.18894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1810.91454
_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
  Ca1 Ca 0.62500 0.62500 0.62500 1.00000
  Ca2 Ca 0.87500 0.37500 0.12500 1.00000
  Ca3 Ca 0.37500 0.12500 0.87500 1.00000
  Ca4 Ca 0.12500 0.87500 0.37500 1.00000
  Dy1 Dy 0.12500 0.12500 0.12500 1.00000
  Dy2 Dy 0.37500 0.87500 0.62500 1.00000
  Dy3 Dy 0.87500 0.62500 0.37500 1.00000
  Dy4 Dy 0.62500 0.37500 0.87500 1.00000
  Ge1 Ge 0.12500 0.64211 0.60789 1.00000
  Ge2 Ge 0.37500 0.35789 0.10789 1.00000
  Ge3 Ge 0.87500 0.14211 0.89211 1.00000
  Ge4 Ge 0.62500 0.85789 0.39211 1.00000
  Ge5 Ge 0.60789 0.12500 0.64211 1.00000
  Ge6 Ge 0.10789 0.37500 0.35789 1.00000
  Ge7 Ge 0.89211 0.87500 0.14211 1.00000
  Ge8 Ge 0.39211 0.62500 0.85789 1.00000
  Ge9 Ge 0.64211 0.60789 0.12500 1.00000
  Ge10 Ge 0.35789 0.10789 0.37500 1.00000
  Ge11 Ge 0.14211 0.89211 0.87500 1.00000
  Ge12 Ge 0.85789 0.39211 0.62500 1.00000
  Te1 Te 0.63448 0.36906 0.61916 1.00000
  Te2 Te 0.86552 0.63094 0.11916 1.00000
  Te3 Te 0.36552 0.86906 0.88084 1.00000
  Te4 Te 0.13448 0.13094 0.38084 1.00000
  Te5 Te 0.61916 0.63448 0.36906 1.00000
  Te6 Te 0.11916 0.86552 0.63094 1.00000
  Te7 Te 0.88084 0.36552 0.86906 1.00000
  Te8 Te 0.38084 0.13448 0.13094 1.00000
  Te9 Te 0.36906 0.61916 0.63448 1.00000
  Te10 Te 0.63094 0.11916 0.86552 1.00000
  Te11 Te 0.86906 0.88084 0.36552 1.00000
  Te12 Te 0.13094 0.38084 0.13448 1.00000
  Te13 Te 0.61906 0.38448 0.13084 1.00000
  Te14 Te 0.88094 0.61552 0.63084 1.00000
  Te15 Te 0.11906 0.11552 0.86916 1.00000
  Te16 Te 0.38094 0.88448 0.36916 1.00000
  Te17 Te 0.88448 0.36916 0.38094 1.00000
  Te18 Te 0.11552 0.86916 0.11906 1.00000
  Te19 Te 0.61552 0.63084 0.88094 1.00000
  Te20 Te 0.38448 0.13084 0.61906 1.00000
  Te21 Te 0.86916 0.11906 0.11552 1.00000
  Te22 Te 0.36916 0.38094 0.88448 1.00000
  Te23 Te 0.13084 0.61906 0.38448 1.00000
  Te24 Te 0.63084 0.88094 0.61552 1.00000

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