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K3Tb(ErTe3)2

Alexandria ALEX

Alex-ID: agm004615804 · Space group: C2/m (#12)

Basic Information

Formula
K3Tb(ErTe3)2
Alex-ID
agm004615804
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.87
ų
Cell a
7.7616
Å
Cell b
7.7616
Å
Cell c
8.6364
Å
α angle
98.62
°
β angle
98.62
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tb(ErTe3)2
K
3.00 · 25.0%
Tb
1.00 · 8.3%
Er
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3876
eV/atom
Corrected total energy
-52.5662
eV
Raw total energy
-52.5662
eV

Electronic Structure

Indirect band gap
1.3801
eV
Direct band gap
1.9452
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K3Tb(ErTe3)2

Computed at

2022-07-24 19:36:42.265648

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: agm004615804).

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 agm004615804
data_agm004615804
_cell_length_a     7.76163
_cell_length_b     7.76163
_cell_length_c     8.63636
_cell_angle_alpha  98.61720
_cell_angle_beta   98.61720
_cell_angle_gamma  120.00043
_cell_volume       429.86725
_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 0.16603 0.83397 0.50000 1.00000
  K2 K 0.83397 0.16603 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33324 0.66676 0.00000 1.00000
  Er2 Er 0.66676 0.33324 0.00000 1.00000
  Te1 Te 0.93074 0.59461 0.79229 1.00000
  Te2 Te 0.73304 0.73304 0.20748 1.00000
  Te3 Te 0.06926 0.40539 0.20771 1.00000
  Te4 Te 0.59461 0.93074 0.79229 1.00000
  Te5 Te 0.26696 0.26696 0.79252 1.00000
  Te6 Te 0.40539 0.06926 0.20771 1.00000
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