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Nd6Te3RuSe2

Alexandria ALEX

Alex-ID: agm044742993 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Te3RuSe2
Alex-ID
agm044742993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.56
ų
Cell a
7.5508
Å
Cell b
7.5508
Å
Cell c
7.6924
Å
α angle
80.57
°
β angle
99.43
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Te3RuSe2
Nd
6.00 · 50.0%
Te
3.00 · 25.0%
Ru
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.3653
eV/atom
Corrected total energy
-70.6995
eV
Raw total energy
-70.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
10.7080
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd6Te5Ru NdRu2 Nd2TeSe Nd7Ru3

Computed at

2024-12-23 13:45:50

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: agm044742993).

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 agm044742993
data_agm044742993
_cell_length_a     7.55077
_cell_length_b     7.55077
_cell_length_c     7.69241
_cell_angle_alpha  80.56623
_cell_angle_beta   99.43377
_cell_angle_gamma  60.17227
_cell_volume       359.56399
_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
  Nd1 Nd 0.38267 0.92898 0.71619 1.00000
  Nd2 Nd 0.23754 0.76246 0.27653 1.00000
  Nd3 Nd 0.61733 0.07102 0.28381 1.00000
  Nd4 Nd 0.07102 0.61733 0.71619 1.00000
  Nd5 Nd 0.76246 0.23754 0.72347 1.00000
  Nd6 Nd 0.92898 0.38267 0.28381 1.00000
  Te1 Te 0.17434 0.17434 0.00000 1.00000
  Te2 Te 0.82566 0.82566 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.33492 0.33492 0.50000 1.00000
  Se2 Se 0.66508 0.66508 0.50000 1.00000
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