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Nd3TeP2

Alexandria ALEX

Alex-ID: agm005754597 · Space group: Imma (#74)

Basic Information

Formula
Nd3TeP2
Alex-ID
agm005754597
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
382.12
ų
Cell a
8.6477
Å
Cell b
8.2059
Å
Cell c
8.2060
Å
α angle
54.57
°
β angle
58.20
°
γ angle
58.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3TeP2
Nd
6.00 · 50.0%
Te
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4726
eV/atom
Formation energy
-1.1084
eV/atom
Corrected total energy
-69.8577
eV
Raw total energy
-69.8577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
4.3628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

Nd3TeP2

Computed at

2023-08-24 07:49:06.369076

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: agm005754597).

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 agm005754597
data_agm005754597
_cell_length_a     8.64773
_cell_length_b     8.20594
_cell_length_c     8.20601
_cell_angle_alpha  54.57386
_cell_angle_beta   58.20279
_cell_angle_gamma  58.20251
_cell_volume       382.11561
_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 1.00000 0.73209 0.26791 1.00000
  Nd2 Nd 0.00000 0.26791 0.73209 1.00000
  Nd3 Nd 0.50000 0.76791 0.23209 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.50000 0.50000 0.00000 1.00000
  Nd6 Nd 0.50000 0.23209 0.76791 1.00000
  Te1 Te 0.17577 0.25000 0.25000 1.00000
  Te2 Te 0.82423 0.75000 0.75000 1.00000
  P1 P 0.27372 0.93860 0.93860 1.00000
  P2 P 0.34909 0.43860 0.43860 1.00000
  P3 P 0.65091 0.56140 0.56140 1.00000
  P4 P 0.72628 0.06140 0.06140 1.00000
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