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Pr2NdThBi4

Alexandria ALEX

Alex-ID: agm017013536 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2NdThBi4
Alex-ID
agm017013536
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
279.00
ų
Cell a
8.0036
Å
Cell b
8.0036
Å
Cell c
8.0036
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdThBi4
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Th
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.8751
eV/atom
Corrected total energy
-44.2874
eV
Raw total energy
-44.2874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Pr3ThBi4 Nd3ThBi4

Computed at

2025-01-25 00:19:33

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: agm017013536).

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 agm017013536
data_agm017013536
_cell_length_a     8.00357
_cell_length_b     8.00357
_cell_length_c     8.00357
_cell_angle_alpha  131.81920
_cell_angle_beta   131.81920
_cell_angle_gamma  70.51474
_cell_volume       278.99801
_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
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.75155 0.75155 0.00000 1.00000
  Bi4 Bi 0.24845 0.24845 0.00000 1.00000
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