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Pr2Th(SbN)2

Alexandria ALEX

Alex-ID: agm016413862 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Th(SbN)2
Alex-ID
agm016413862
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.50
ų
Cell a
6.8981
Å
Cell b
6.8981
Å
Cell c
7.4848
Å
α angle
64.56
°
β angle
115.44
°
γ angle
145.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Th(SbN)2
Pr
2.00 · 28.6%
Th
1.00 · 14.3%
Sb
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-1.2612
eV/atom
Corrected total energy
-49.9684
eV
Raw total energy
-49.9684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2342
eV
DOS at Fermi level
1.1740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

PrN ThSbN PrSb

Computed at

2025-05-06 11:19:46

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: agm016413862).

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 agm016413862
data_agm016413862
_cell_length_a     6.89809
_cell_length_b     6.89809
_cell_length_c     7.48477
_cell_angle_alpha  64.55778
_cell_angle_beta   115.44222
_cell_angle_gamma  145.42381
_cell_volume       180.50360
_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 0.79133 0.20867 0.72489 1.00000
  Pr2 Pr 0.20867 0.79133 0.27510 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.44622 0.55378 0.12909 1.00000
  Sb2 Sb 0.55378 0.44622 0.87091 1.00000
  N1 N 0.81523 0.18477 0.42550 1.00000
  N2 N 0.18477 0.81523 0.57450 1.00000
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