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KCe2(NdTe2)3

Alexandria ALEX

Alex-ID: agm004615596 · Space group: C2/m (#12)

Basic Information

Formula
KCe2(NdTe2)3
Alex-ID
agm004615596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.74
ų
Cell a
4.4972
Å
Cell b
9.2273
Å
Cell c
10.1966
Å
α angle
103.49
°
β angle
102.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe2(NdTe2)3
K
1.00 · 8.3%
Ce
2.00 · 16.7%
Nd
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.3790
eV/atom
Corrected total energy
-62.6851
eV
Raw total energy
-62.6851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
17.9348
Total magnetisation
2.4802
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KNdTe2 Ce2NdTe3 NdTe

Computed at

2022-06-27 15:15:51.479351

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: agm004615596).

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 agm004615596
data_agm004615596
_cell_length_a     4.49716
_cell_length_b     9.22734
_cell_length_c     10.19659
_cell_angle_alpha  103.48734
_cell_angle_beta   102.73974
_cell_angle_gamma  90.00000
_cell_volume       400.73712
_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
  Ce1 Ce 0.83106 0.66138 0.66212 1.00000
  Ce2 Ce 0.16894 0.33862 0.33788 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83731 0.17517 0.67461 1.00000
  Nd3 Nd 0.16269 0.82483 0.32539 1.00000
  Te1 Te 0.32827 0.91561 0.65654 1.00000
  Te2 Te 0.66563 0.58260 0.33127 1.00000
  Te3 Te 0.67173 0.08439 0.34346 1.00000
  Te4 Te 0.00272 0.26148 0.00545 1.00000
  Te5 Te 0.99728 0.73852 0.99455 1.00000
  Te6 Te 0.33437 0.41740 0.66873 1.00000
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