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KLa2NdTe4

Alexandria ALEX

Alex-ID: agm004861607 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
KLa2NdTe4
Alex-ID
agm004861607
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
280.44
ų
Cell a
4.5900
Å
Cell b
7.9816
Å
Cell c
8.0942
Å
α angle
71.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2NdTe4
K
1.00 · 12.5%
La
2.00 · 25.0%
Nd
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-1.4697
eV/atom
Corrected total energy
-40.0537
eV
Raw total energy
-40.0537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
3.3391
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

La3NdTe4 KLaTe2 NdTe

Computed at

2022-07-16 17:01:21.338200

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: agm004861607).

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 agm004861607
data_agm004861607
_cell_length_a     4.59002
_cell_length_b     7.98160
_cell_length_c     8.09421
_cell_angle_alpha  71.03402
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       280.43822
_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 1.00000 1.00000
  La1 La 0.00000 0.00000 1.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.49999 0.50000 1.00000
  Te1 Te 0.00000 0.75805 0.73869 1.00000
  Te2 Te 1.00000 0.24196 0.26131 1.00000
  Te3 Te 0.50000 0.75002 0.25598 1.00000
  Te4 Te 0.50000 0.24999 0.74401 1.00000
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