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K3Pr(NdTe3)2

Alexandria ALEX

Alex-ID: agm033798156 · Space group: C2/m (#12)

Basic Information

Formula
K3Pr(NdTe3)2
Alex-ID
agm033798156
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.11
ų
Cell a
10.8746
Å
Cell b
10.8746
Å
Cell c
9.8393
Å
α angle
72.30
°
β angle
72.30
°
γ angle
24.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pr(NdTe3)2
K
3.00 · 25.0%
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.4158
eV/atom
Corrected total energy
-53.4749
eV
Raw total energy
-53.4749
eV

Electronic Structure

Indirect band gap
1.2595
eV
Direct band gap
1.3895
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

K3Pr(NdTe3)2

Computed at

2024-08-25 00:05:49.340004

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: agm033798156).

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 agm033798156
data_agm033798156
_cell_length_a     10.87462
_cell_length_b     10.87462
_cell_length_c     9.83931
_cell_angle_alpha  72.29908
_cell_angle_beta   72.29908
_cell_angle_gamma  24.58802
_cell_volume       460.11251
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.83353 0.83353 0.33279 1.00000
  K3 K 0.16647 0.16647 0.66721 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.83308 0.83308 0.83355 1.00000
  Nd2 Nd 0.16692 0.16692 0.16645 1.00000
  Te1 Te 0.34050 0.34050 0.60364 1.00000
  Te2 Te 0.67451 0.67451 0.93664 1.00000
  Te3 Te 0.65950 0.65950 0.39636 1.00000
  Te4 Te 0.00820 0.00820 0.26770 1.00000
  Te5 Te 0.99180 0.99180 0.73230 1.00000
  Te6 Te 0.32549 0.32549 0.06336 1.00000
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