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K2Nd(MgTe2)2

Alexandria ALEX

Alex-ID: agm004564271 · Space group: C2/m (#12)

Basic Information

Formula
K2Nd(MgTe2)2
Alex-ID
agm004564271
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.60
ų
Cell a
4.5264
Å
Cell b
8.7058
Å
Cell c
8.7418
Å
α angle
107.82
°
β angle
105.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Nd(MgTe2)2
K
2.00 · 22.2%
Nd
1.00 · 11.1%
Mg
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-1.0401
eV/atom
Corrected total energy
-32.0937
eV
Raw total energy
-32.0937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
3.8277
Total magnetisation
0.8356
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2Mg2Te3 KNdTe2 Mg MgTe

Computed at

2022-06-19 16:14:31.219259

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: agm004564271).

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 agm004564271
data_agm004564271
_cell_length_a     4.52637
_cell_length_b     8.70580
_cell_length_c     8.74183
_cell_angle_alpha  107.81664
_cell_angle_beta   105.00428
_cell_angle_gamma  90.00000
_cell_volume       315.59795
_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 0.12481 0.54913 0.24962 1.00000
  K2 K 0.87519 0.45087 0.75038 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66929 0.97853 0.33859 1.00000
  Mg2 Mg 0.33071 0.02147 0.66141 1.00000
  Te1 Te 0.20693 0.18828 0.41387 1.00000
  Te2 Te 0.79307 0.81172 0.58613 1.00000
  Te3 Te 0.51368 0.74543 0.02737 1.00000
  Te4 Te 0.48632 0.25457 0.97263 1.00000
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