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K3Pm3DyTe8

Alexandria ALEX

Alex-ID: agm004700539 · Space group: R-3m (#166)

Basic Information

Formula
K3Pm3DyTe8
Alex-ID
agm004700539
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
592.21
ų
Cell a
8.9637
Å
Cell b
8.9684
Å
Cell c
9.9585
Å
α angle
116.79
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pm3DyTe8
K
3.00 · 20.0%
Pm
3.00 · 20.0%
Dy
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.3262
eV/atom
Corrected total energy
-67.1883
eV
Raw total energy
-67.1883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

PmTe2 KDyTe2 KPmTe2

Computed at

2023-02-08 17:39:04.939845

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: agm004700539).

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 agm004700539
data_agm004700539
_cell_length_a     8.96374
_cell_length_b     8.96843
_cell_length_c     9.95845
_cell_angle_alpha  116.78730
_cell_angle_beta   90.00154
_cell_angle_gamma  119.97722
_cell_volume       592.21339
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26184 0.52370 0.28563 1.00000
  Te2 Te 0.73816 0.47630 0.71437 1.00000
  Te3 Te 0.76578 0.53155 0.29042 1.00000
  Te4 Te 0.23422 0.46845 0.70958 1.00000
  Te5 Te 0.76574 0.02451 0.29041 1.00000
  Te6 Te 0.23426 0.97549 0.70959 1.00000
  Te7 Te 0.25875 0.02450 0.29042 1.00000
  Te8 Te 0.74125 0.97550 0.70958 1.00000
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