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Pr2NdThSb4

Alexandria ALEX

Alex-ID: agm034795454 · Space group: Imma (#74)

Basic Information

Formula
Pr2NdThSb4
Alex-ID
agm034795454
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
528.00
ų
Cell a
9.0712
Å
Cell b
9.0712
Å
Cell c
9.0712
Å
α angle
119.98
°
β angle
119.98
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdThSb4
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%
Th
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.1414
eV/atom
Corrected total energy
-94.7676
eV
Raw total energy
-94.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Pr3ThSb4 Nd3ThSb4

Computed at

2024-12-11 23:40:22

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: agm034795454).

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 agm034795454
data_agm034795454
_cell_length_a     9.07120
_cell_length_b     9.07120
_cell_length_c     9.07120
_cell_angle_alpha  119.97525
_cell_angle_beta   119.97799
_cell_angle_gamma  90.04050
_cell_volume       527.99882
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 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
  Sb1 Sb 0.25168 0.25028 0.49860 1.00000
  Sb2 Sb 0.25168 0.75308 0.00140 1.00000
  Sb3 Sb 0.74832 0.24692 0.99860 1.00000
  Sb4 Sb 0.74832 0.74972 0.50140 1.00000
  Sb5 Sb 0.25201 0.24930 0.00270 1.00000
  Sb6 Sb 0.74660 0.24930 0.49730 1.00000
  Sb7 Sb 0.25340 0.75070 0.50270 1.00000
  Sb8 Sb 0.74799 0.75070 0.99730 1.00000
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