Navigation

HEAS Data Platform · Materials Science Database

Nd4TlBiN

Alexandria ALEX

Alex-ID: agm005058366 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Nd4TlBiN
Alex-ID
agm005058366
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
405.33
ų
Cell a
6.9988
Å
Cell b
7.0017
Å
Cell c
8.9812
Å
α angle
90.00
°
β angle
112.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TlBiN
Nd
8.00 · 57.1%
Tl
2.00 · 14.3%
Bi
2.00 · 14.3%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.8273
eV/atom
Corrected total energy
-78.1603
eV
Raw total energy
-78.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Nd3TlN NdBi

Computed at

2022-07-15 18:32:56.704917

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: agm005058366).

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 agm005058366
data_agm005058366
_cell_length_a     6.99884
_cell_length_b     7.00174
_cell_length_c     8.98122
_cell_angle_alpha  90.00000
_cell_angle_beta   112.93193
_cell_angle_gamma  90.00000
_cell_volume       405.33295
_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 0.91095 0.25000 0.82189 1.00000
  Nd2 Nd 0.40657 0.75000 0.81313 1.00000
  Nd3 Nd 0.08905 0.75000 0.17811 1.00000
  Nd4 Nd 0.59343 0.25000 0.18687 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Nd6 Nd 0.00000 0.00000 0.50000 1.00000
  Nd7 Nd 0.50000 0.00000 0.50000 1.00000
  Nd8 Nd 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.11009 0.25000 0.22017 1.00000
  Tl2 Tl 0.88991 0.75000 0.77983 1.00000
  Bi1 Bi 0.60595 0.75000 0.21189 1.00000
  Bi2 Bi 0.39405 0.25000 0.78811 1.00000
  N1 N 0.24624 0.75000 0.49248 1.00000
  N2 N 0.75376 0.25000 0.50752 1.00000
Get direct link