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K3Ac(PrTe3)2

Alexandria ALEX

Alex-ID: agm004615672 · Space group: C2/m (#12)

Basic Information

Formula
K3Ac(PrTe3)2
Alex-ID
agm004615672
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.99
ų
Cell a
8.1703
Å
Cell b
8.1703
Å
Cell c
8.7066
Å
α angle
99.01
°
β angle
99.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ac(PrTe3)2
K
3.00 · 25.0%
Ac
1.00 · 8.3%
Pr
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.4412
eV/atom
Corrected total energy
-53.1273
eV
Raw total energy
-53.1273
eV

Electronic Structure

Indirect band gap
1.5506
eV
Direct band gap
1.8674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

KPrTe2 KAcTe2

Computed at

2022-07-01 20:04:24.964408

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: agm004615672).

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 agm004615672
data_agm004615672
_cell_length_a     8.17026
_cell_length_b     8.17026
_cell_length_c     8.70663
_cell_angle_alpha  99.00584
_cell_angle_beta   99.00584
_cell_angle_gamma  120.00708
_cell_volume       477.98781
_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 0.16519 0.83481 0.50000 1.00000
  K2 K 0.83481 0.16519 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33311 0.66689 0.00000 1.00000
  Pr2 Pr 0.66689 0.33311 0.00000 1.00000
  Te1 Te 0.92717 0.58476 0.78188 1.00000
  Te2 Te 0.73023 0.73023 0.21808 1.00000
  Te3 Te 0.07283 0.41524 0.21812 1.00000
  Te4 Te 0.58476 0.92717 0.78188 1.00000
  Te5 Te 0.26977 0.26977 0.78192 1.00000
  Te6 Te 0.41524 0.07283 0.21812 1.00000
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