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K2NdAlTe4

Alexandria ALEX

Alex-ID: agm004870710 · Space group: Imma (#74)

Basic Information

Formula
K2NdAlTe4
Alex-ID
agm004870710
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
554.12
ų
Cell a
9.2444
Å
Cell b
9.2444
Å
Cell c
9.5065
Å
α angle
120.94
°
β angle
120.94
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NdAlTe4
K
4.00 · 25.0%
Nd
2.00 · 12.5%
Al
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.9399
eV/atom
Corrected total energy
-61.6160
eV
Raw total energy
-61.6160
eV

Electronic Structure

Indirect band gap
0.0885
eV
Direct band gap
0.0885
eV
DOS at Fermi level
1.1407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

KNdTe2 KAlTe2

Computed at

2022-07-12 09:10:19.280692

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: agm004870710).

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 agm004870710
data_agm004870710
_cell_length_a     9.24442
_cell_length_b     9.24442
_cell_length_c     9.50653
_cell_angle_alpha  120.94229
_cell_angle_beta   120.94237
_cell_angle_gamma  90.64186
_cell_volume       554.11641
_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
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00001 1.00000
  Nd2 Nd 1.00000 0.50000 0.49999 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.21383 0.75865 0.98620 1.00000
  Te2 Te 0.74134 0.28617 0.51380 1.00000
  Te3 Te 0.25866 0.71382 0.48620 1.00000
  Te4 Te 0.78618 0.24135 0.01380 1.00000
  Te5 Te 0.75684 0.74389 0.95051 1.00000
  Te6 Te 0.75611 0.74316 0.54950 1.00000
  Te7 Te 0.24389 0.25684 0.45050 1.00000
  Te8 Te 0.24316 0.25611 0.04950 1.00000
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