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DyTeP

Alexandria ALEX

Alex-ID: agm005690181 · Space group: P2_1/m (#11)

Basic Information

Formula
DyTeP
Alex-ID
agm005690181
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
145.56
ų
Cell a
3.9535
Å
Cell b
4.0854
Å
Cell c
9.0242
Å
α angle
92.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTeP
Dy
2.00 · 33.3%
Te
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-1.0919
eV/atom
Corrected total energy
-32.8619
eV
Raw total energy
-32.8619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0981
eV
DOS at Fermi level
2.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10542_spg6

Decomposition

Dy2Te3 P DyP

Computed at

2023-06-18 06:28:40.106018

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: agm005690181).

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 agm005690181
data_agm005690181
_cell_length_a     3.95354
_cell_length_b     4.08539
_cell_length_c     9.02424
_cell_angle_alpha  92.98116
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.55994
_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 0.25000 0.27615 0.75804 1.00000
  Dy2 Dy 0.75000 0.72385 0.24196 1.00000
  Te1 Te 0.25000 0.24238 0.37263 1.00000
  Te2 Te 0.75000 0.75762 0.62737 1.00000
  P1 P 0.25000 0.83581 0.99015 1.00000
  P2 P 0.75000 0.16419 0.00985 1.00000
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