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Dy6Te3As2P

Alexandria ALEX

Alex-ID: agm044138173 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Te3As2P
Alex-ID
agm044138173
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.18
ų
Cell a
7.2217
Å
Cell b
7.2217
Å
Cell c
7.4644
Å
α angle
80.70
°
β angle
99.30
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Te3As2P
Dy
6.00 · 50.0%
Te
3.00 · 25.0%
As
2.00 · 16.7%
P
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.5126
eV/atom
Corrected total energy
-69.9082
eV
Raw total energy
-69.9082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy2TeAs Dy2TeP

Computed at

2024-12-29 21:14:25

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: agm044138173).

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 agm044138173
data_agm044138173
_cell_length_a     7.22171
_cell_length_b     7.22171
_cell_length_c     7.46440
_cell_angle_alpha  80.69750
_cell_angle_beta   99.30250
_cell_angle_gamma  60.04013
_cell_volume       319.18287
_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 0.39794 0.92858 0.21430 1.00000
  Dy2 Dy 0.25431 0.74569 0.78432 1.00000
  Dy3 Dy 0.60206 0.07142 0.78570 1.00000
  Dy4 Dy 0.07142 0.60206 0.21430 1.00000
  Dy5 Dy 0.74569 0.25431 0.21568 1.00000
  Dy6 Dy 0.92858 0.39794 0.78570 1.00000
  Te1 Te 0.16869 0.16869 0.50000 1.00000
  Te2 Te 0.83131 0.83131 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33365 0.33365 0.00000 1.00000
  As2 As 0.66635 0.66635 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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