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DyHoCdTe4

Alexandria ALEX

Alex-ID: agm062469409 · Space group: Imma (#74)

Basic Information

Formula
DyHoCdTe4
Alex-ID
agm062469409
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
503.62
ų
Cell a
8.9308
Å
Cell b
8.9308
Å
Cell c
8.9308
Å
α angle
119.99
°
β angle
120.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoCdTe4
Dy
2.00 · 14.3%
Ho
2.00 · 14.3%
Cd
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.1119
eV/atom
Corrected total energy
-60.9116
eV
Raw total energy
-60.9116
eV

Electronic Structure

Indirect band gap
0.0054
eV
Direct band gap
0.0054
eV
DOS at Fermi level
1.1650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Ho2Te3 Dy2Te3 CdTe

Computed at

2024-11-07 02:50:32.811706

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: agm062469409).

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 agm062469409
data_agm062469409
_cell_length_a     8.93079
_cell_length_b     8.93079
_cell_length_c     8.93079
_cell_angle_alpha  119.98502
_cell_angle_beta   120.03117
_cell_angle_gamma  89.98598
_cell_volume       503.61805
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.87517 0.62517 0.25000 1.00000
  Cd2 Cd 0.12483 0.37483 0.75000 1.00000
  Te1 Te 0.26865 0.75577 0.51288 1.00000
  Te2 Te 0.25711 0.24423 0.01288 1.00000
  Te3 Te 0.74289 0.75577 0.98712 1.00000
  Te4 Te 0.73135 0.24423 0.48712 1.00000
  Te5 Te 0.74342 0.75498 0.51156 1.00000
  Te6 Te 0.74342 0.23186 0.98844 1.00000
  Te7 Te 0.25658 0.76814 0.01156 1.00000
  Te8 Te 0.25658 0.24502 0.48844 1.00000
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