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Nd6Te4P

Alexandria ALEX

Alex-ID: agm006102015 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Nd6Te4P
Alex-ID
agm006102015
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
650.38
ų
Cell a
8.4694
Å
Cell b
8.4694
Å
Cell c
9.0670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Te4P
Nd
12.00 · 54.5%
Te
8.00 · 36.4%
P
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-1.2232
eV/atom
Corrected total energy
-120.1327
eV
Raw total energy
-120.1327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7998
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB4C6_38_spg128

Decomposition

Nd6Te5P Nd2TeP Nd

Computed at

2023-10-07 14:07:40

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: agm006102015).

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 agm006102015
data_agm006102015
_cell_length_a     8.46937
_cell_length_b     8.46937
_cell_length_c     9.06702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       650.37913
_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 0.31718 0.86389 0.50000 1.00000
  Nd2 Nd 0.81718 0.63611 0.00000 1.00000
  Nd3 Nd 0.63611 0.18282 0.00000 1.00000
  Nd4 Nd 0.13611 0.31718 0.50000 1.00000
  Nd5 Nd 0.00000 0.00000 0.19493 1.00000
  Nd6 Nd 0.50000 0.50000 0.30507 1.00000
  Nd7 Nd 0.36389 0.81718 0.00000 1.00000
  Nd8 Nd 0.00000 0.00000 0.80507 1.00000
  Nd9 Nd 0.18282 0.36389 0.00000 1.00000
  Nd10 Nd 0.50000 0.50000 0.69493 1.00000
  Nd11 Nd 0.86389 0.68282 0.50000 1.00000
  Nd12 Nd 0.68282 0.13611 0.50000 1.00000
  Te1 Te 0.35346 0.14654 0.25000 1.00000
  Te2 Te 0.14654 0.64654 0.75000 1.00000
  Te3 Te 0.64654 0.85346 0.75000 1.00000
  Te4 Te 0.85346 0.35346 0.75000 1.00000
  Te5 Te 0.35346 0.14654 0.75000 1.00000
  Te6 Te 0.14654 0.64654 0.25000 1.00000
  Te7 Te 0.85346 0.35346 0.25000 1.00000
  Te8 Te 0.64654 0.85346 0.25000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
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