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Nd4Sb2TeSe

Alexandria ALEX

Alex-ID: agm038859614 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4Sb2TeSe
Alex-ID
agm038859614
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.92
ų
Cell a
7.7069
Å
Cell b
7.7069
Å
Cell c
7.7069
Å
α angle
131.71
°
β angle
131.71
°
γ angle
70.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sb2TeSe
Nd
4.00 · 50.0%
Sb
2.00 · 25.0%
Te
1.00 · 12.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-1.4185
eV/atom
Corrected total energy
-45.3143
eV
Raw total energy
-45.3143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
4.0361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Nd5SbSe4 Nd4Sb3Te Nd2TeSe

Computed at

2025-02-28 19:37:02

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: agm038859614).

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 agm038859614
data_agm038859614
_cell_length_a     7.70693
_cell_length_b     7.70693
_cell_length_c     7.70693
_cell_angle_alpha  131.70800
_cell_angle_beta   131.70800
_cell_angle_gamma  70.69061
_cell_volume       249.92265
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.25930 0.25930 0.00000 1.00000
  Nd4 Nd 0.74070 0.74070 0.00000 1.00000
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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