Navigation

HEAS Data Platform · Materials Science Database

KCa3(NdTe3)2

Alexandria ALEX

Alex-ID: agm004615243 · Space group: C2/m (#12)

Basic Information

Formula
KCa3(NdTe3)2
Alex-ID
agm004615243
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.29
ų
Cell a
4.5297
Å
Cell b
9.2494
Å
Cell c
10.1817
Å
α angle
102.64
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa3(NdTe3)2
K
1.00 · 8.3%
Ca
3.00 · 25.0%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.4912
eV/atom
Corrected total energy
-53.3970
eV
Raw total energy
-53.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

KNdTe2 CaTe NdTe

Computed at

2022-06-27 14:35:15.004842

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: agm004615243).

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 agm004615243
data_agm004615243
_cell_length_a     4.52971
_cell_length_b     9.24938
_cell_length_c     10.18171
_cell_angle_alpha  102.63620
_cell_angle_beta   102.85259
_cell_angle_gamma  90.00000
_cell_volume       405.29096
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.83786 0.16449 0.67573 1.00000
  Ca3 Ca 0.16214 0.83551 0.32427 1.00000
  Nd1 Nd 0.83504 0.66587 0.67008 1.00000
  Nd2 Nd 0.16496 0.33413 0.32992 1.00000
  Te1 Te 0.32540 0.90888 0.65079 1.00000
  Te2 Te 0.66795 0.58616 0.33590 1.00000
  Te3 Te 0.67460 0.09112 0.34921 1.00000
  Te4 Te 0.00203 0.26853 0.00405 1.00000
  Te5 Te 0.99797 0.73147 0.99595 1.00000
  Te6 Te 0.33205 0.41384 0.66410 1.00000
Get direct link