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KPr2(ErTe2)3

Alexandria ALEX

Alex-ID: agm004615684 · Space group: C2/m (#12)

Basic Information

Formula
KPr2(ErTe2)3
Alex-ID
agm004615684
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.27
ų
Cell a
4.3784
Å
Cell b
9.1570
Å
Cell c
10.1027
Å
α angle
105.00
°
β angle
102.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPr2(ErTe2)3
K
1.00 · 8.3%
Pr
2.00 · 16.7%
Er
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-1.3342
eV/atom
Corrected total energy
-59.2190
eV
Raw total energy
-59.2190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0816
eV
DOS at Fermi level
3.8770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrErTe2 KErTe2

Computed at

2022-06-27 15:02:25.350575

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: agm004615684).

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 agm004615684
data_agm004615684
_cell_length_a     4.37845
_cell_length_b     9.15699
_cell_length_c     10.10270
_cell_angle_alpha  105.00178
_cell_angle_beta   102.51510
_cell_angle_gamma  90.00000
_cell_volume       381.27359
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.82636 0.64882 0.65272 1.00000
  Pr2 Pr 0.17364 0.35118 0.34728 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83538 0.17282 0.67076 1.00000
  Er3 Er 0.16462 0.82718 0.32924 1.00000
  Te1 Te 0.32575 0.92264 0.65150 1.00000
  Te2 Te 0.66033 0.59604 0.32066 1.00000
  Te3 Te 0.67425 0.07736 0.34850 1.00000
  Te4 Te 0.99894 0.26868 0.99789 1.00000
  Te5 Te 0.00106 0.73132 0.00211 1.00000
  Te6 Te 0.33967 0.40396 0.67934 1.00000
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