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K3Nd2TmTe6

Alexandria ALEX

Alex-ID: agm004615591 · Space group: C2/m (#12)

Basic Information

Formula
K3Nd2TmTe6
Alex-ID
agm004615591
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.03
ų
Cell a
7.9090
Å
Cell b
7.9090
Å
Cell c
8.6649
Å
α angle
98.76
°
β angle
98.76
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Nd2TmTe6
K
3.00 · 25.0%
Nd
2.00 · 16.7%
Tm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.3972
eV/atom
Corrected total energy
-52.9394
eV
Raw total energy
-52.9394
eV

Electronic Structure

Indirect band gap
1.3428
eV
Direct band gap
1.8276
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

KNdTe2 KTmTe2

Computed at

2022-06-27 14:18:14.507370

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: agm004615591).

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 agm004615591
data_agm004615591
_cell_length_a     7.90904
_cell_length_b     7.90904
_cell_length_c     8.66488
_cell_angle_alpha  98.75974
_cell_angle_beta   98.75974
_cell_angle_gamma  120.01172
_cell_volume       447.03355
_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 0.16971 0.83029 0.50000 1.00000
  K2 K 0.83029 0.16971 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33380 0.66620 0.00000 1.00000
  Nd2 Nd 0.66620 0.33380 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92972 0.60633 0.78868 1.00000
  Te2 Te 0.74785 0.74785 0.21220 1.00000
  Te3 Te 0.07028 0.39367 0.21132 1.00000
  Te4 Te 0.60633 0.92972 0.78868 1.00000
  Te5 Te 0.25215 0.25215 0.78780 1.00000
  Te6 Te 0.39367 0.07028 0.21132 1.00000
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