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Pr3Th2NpSb6

Alexandria ALEX

Alex-ID: agm044199227 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Th2NpSb6
Alex-ID
agm044199227
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.42
ų
Cell a
10.0929
Å
Cell b
10.0929
Å
Cell c
9.0463
Å
α angle
77.20
°
β angle
102.80
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Th2NpSb6
Pr
3.00 · 25.0%
Th
2.00 · 16.7%
Np
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.9449
eV/atom
Corrected total energy
-78.2099
eV
Raw total energy
-78.2099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
15.7763
Total magnetisation
4.2223
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pr5ThSb6 Th3Sb4 PrSb Np2Sb

Computed at

2025-03-13 00:04:19

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: agm044199227).

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 agm044199227
data_agm044199227
_cell_length_a     10.09292
_cell_length_b     10.09292
_cell_length_c     9.04628
_cell_angle_alpha  77.19763
_cell_angle_beta   102.80237
_cell_angle_gamma  154.14003
_cell_volume       391.41560
_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 0.83403 0.16597 0.16492 1.00000
  Pr3 Pr 0.16597 0.83403 0.83508 1.00000
  Th1 Th 0.16701 0.83299 0.33310 1.00000
  Th2 Th 0.83299 0.16701 0.66690 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33443 0.66557 0.41890 1.00000
  Sb2 Sb 0.33304 0.66696 0.91318 1.00000
  Sb3 Sb 0.66557 0.33443 0.58110 1.00000
  Sb4 Sb 0.99870 0.00130 0.74164 1.00000
  Sb5 Sb 0.00130 0.99870 0.25836 1.00000
  Sb6 Sb 0.66696 0.33304 0.08682 1.00000
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