Navigation

HEAS Data Platform · Materials Science Database

NdY(ThBi2)2

Alexandria ALEX

Alex-ID: agm045149694 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
NdY(ThBi2)2
Alex-ID
agm045149694
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
270.96
ų
Cell a
7.9221
Å
Cell b
7.9221
Å
Cell c
7.9221
Å
α angle
131.77
°
β angle
131.77
°
γ angle
70.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY(ThBi2)2
Nd
1.00 · 12.5%
Y
1.00 · 12.5%
Th
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.7442
eV/atom
Corrected total energy
-47.5579
eV
Raw total energy
-47.5579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.1596
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Y3ThBi4 NdTh3Bi4 NdThBi2

Computed at

2025-07-01 14:10:16

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: agm045149694).

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 agm045149694
data_agm045149694
_cell_length_a     7.92205
_cell_length_b     7.92205
_cell_length_c     7.92205
_cell_angle_alpha  131.76860
_cell_angle_beta   131.76860
_cell_angle_gamma  70.59475
_cell_volume       270.96033
_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 0.50000 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.75028 0.75028 0.00000 1.00000
  Bi2 Bi 0.24972 0.24972 0.00000 1.00000
  Bi3 Bi 0.49731 0.99731 0.50000 1.00000
  Bi4 Bi 0.00269 0.50269 0.50000 1.00000
Get direct link