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Nd6BiTe2As3

Alexandria ALEX

Alex-ID: agm044806795 · Space group: C2/m (#12)

Basic Information

Formula
Nd6BiTe2As3
Alex-ID
agm044806795
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.76
ų
Cell a
7.5727
Å
Cell b
7.5727
Å
Cell c
7.7299
Å
α angle
80.63
°
β angle
99.37
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6BiTe2As3
Nd
6.00 · 50.0%
Bi
1.00 · 8.3%
Te
2.00 · 16.7%
As
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.4402
eV/atom
Corrected total energy
-70.0290
eV
Raw total energy
-70.0290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
2.8334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Nd8Bi7Te Nd2TeAs Nd3TeAs2

Computed at

2025-03-09 10:29:35

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: agm044806795).

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 agm044806795
data_agm044806795
_cell_length_a     7.57267
_cell_length_b     7.57267
_cell_length_c     7.72990
_cell_angle_alpha  80.62761
_cell_angle_beta   99.37239
_cell_angle_gamma  59.95508
_cell_volume       362.76040
_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 0.42416 0.90789 0.77585 1.00000
  Nd2 Nd 0.24021 0.75979 0.22478 1.00000
  Nd3 Nd 0.57584 0.09211 0.22415 1.00000
  Nd4 Nd 0.09211 0.57584 0.77585 1.00000
  Nd5 Nd 0.75979 0.24021 0.77522 1.00000
  Nd6 Nd 0.90789 0.42416 0.22415 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.33345 0.33345 0.50000 1.00000
  Te2 Te 0.66655 0.66655 0.50000 1.00000
  As1 As 0.16687 0.16687 0.00000 1.00000
  As2 As 0.83313 0.83313 0.00000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
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