Navigation

HEAS Data Platform · Materials Science Database

K3Nd(TmTe3)2

Alexandria ALEX

Alex-ID: agm025683261 · Space group: C2/m (#12)

Basic Information

Formula
K3Nd(TmTe3)2
Alex-ID
agm025683261
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.75
ų
Cell a
10.7428
Å
Cell b
10.7428
Å
Cell c
9.7559
Å
α angle
71.00
°
β angle
109.00
°
γ angle
155.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Nd(TmTe3)2
K
3.00 · 25.0%
Nd
1.00 · 8.3%
Tm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.3814
eV/atom
Corrected total energy
-52.4489
eV
Raw total energy
-52.4489
eV

Electronic Structure

Indirect band gap
1.2539
eV
Direct band gap
1.3082
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KNdTe2 KTmTe2

Computed at

2025-01-04 10:31:09

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: agm025683261).

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 agm025683261
data_agm025683261
_cell_length_a     10.74275
_cell_length_b     10.74275
_cell_length_c     9.75590
_cell_angle_alpha  70.99669
_cell_angle_beta   109.00331
_cell_angle_gamma  155.76636
_cell_volume       435.75163
_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 0.50000 1.00000
  K2 K 0.16509 0.83491 0.83197 1.00000
  K3 K 0.83491 0.16509 0.16803 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.16835 0.83165 0.33521 1.00000
  Tm2 Tm 0.83165 0.16835 0.66479 1.00000
  Te1 Te 0.66121 0.33879 0.11292 1.00000
  Te2 Te 0.32347 0.67653 0.44284 1.00000
  Te3 Te 0.33879 0.66121 0.88708 1.00000
  Te4 Te 0.98767 0.01233 0.76292 1.00000
  Te5 Te 0.01233 0.98767 0.23708 1.00000
  Te6 Te 0.67653 0.32347 0.55716 1.00000
Get direct link