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Nd8Te3As4I

Alexandria ALEX

Alex-ID: agm045218690 · Space group: R-3m (#166)

Basic Information

Formula
Nd8Te3As4I
Alex-ID
agm045218690
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
481.96
ų
Cell a
8.9492
Å
Cell b
8.9492
Å
Cell c
8.9492
Å
α angle
57.86
°
β angle
57.86
°
γ angle
57.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Te3As4I
Nd
8.00 · 50.0%
Te
3.00 · 18.8%
As
4.00 · 25.0%
I
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.4821
eV/atom
Corrected total energy
-91.4658
eV
Raw total energy
-91.4658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd3TeAs2 Nd2TeAs Nd2AsI2 Nd

Computed at

2024-12-20 20:00:08

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: agm045218690).

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 agm045218690
data_agm045218690
_cell_length_a     8.94917
_cell_length_b     8.94917
_cell_length_c     8.94917
_cell_angle_alpha  57.86499
_cell_angle_beta   57.86499
_cell_angle_gamma  57.86499
_cell_volume       481.95798
_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 0.76607 0.25544 0.76607 1.00000
  Nd2 Nd 0.76607 0.76607 0.25544 1.00000
  Nd3 Nd 0.73965 0.73965 0.73965 1.00000
  Nd4 Nd 0.25544 0.76607 0.76607 1.00000
  Nd5 Nd 0.74456 0.23393 0.23393 1.00000
  Nd6 Nd 0.26035 0.26035 0.26035 1.00000
  Nd7 Nd 0.23393 0.23393 0.74456 1.00000
  Nd8 Nd 0.23393 0.74456 0.23393 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
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