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PrNd2ThBi4

Alexandria ALEX

Alex-ID: agm044529629 · Space group: Imma (#74)

Basic Information

Formula
PrNd2ThBi4
Alex-ID
agm044529629
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
555.35
ų
Cell a
9.2255
Å
Cell b
9.2255
Å
Cell c
9.2255
Å
α angle
119.96
°
β angle
120.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2ThBi4
Pr
2.00 · 12.5%
Nd
4.00 · 25.0%
Th
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.8733
eV/atom
Corrected total energy
-88.5231
eV
Raw total energy
-88.5231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Pr3ThBi4 Nd3ThBi4

Computed at

2024-12-23 10:33:53

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: agm044529629).

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 agm044529629
data_agm044529629
_cell_length_a     9.22555
_cell_length_b     9.22555
_cell_length_c     9.22555
_cell_angle_alpha  119.96228
_cell_angle_beta   120.00453
_cell_angle_gamma  90.02876
_cell_volume       555.35434
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.25081 0.25214 0.50133 1.00000
  Bi2 Bi 0.25081 0.74948 0.99867 1.00000
  Bi3 Bi 0.74919 0.25052 0.00133 1.00000
  Bi4 Bi 0.74919 0.74786 0.49867 1.00000
  Bi5 Bi 0.25157 0.25067 0.00090 1.00000
  Bi6 Bi 0.74977 0.25067 0.49910 1.00000
  Bi7 Bi 0.25023 0.74933 0.50090 1.00000
  Bi8 Bi 0.74843 0.74933 0.99910 1.00000
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