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Pr2Nd2Sn2C

Alexandria ALEX

Alex-ID: agm024250677 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Nd2Sn2C
Alex-ID
agm024250677
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.44
ų
Cell a
9.0615
Å
Cell b
9.0615
Å
Cell c
9.0615
Å
α angle
147.90
°
β angle
147.90
°
γ angle
46.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Sn2C
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Sn
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.5340
eV/atom
Corrected total energy
-40.0802
eV
Raw total energy
-40.0802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1160
eV
DOS at Fermi level
0.8588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pr15Sn9C Nd15Sn9C Nd3SnC Nd4C5

Computed at

2025-06-07 14:14:56

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: agm024250677).

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 agm024250677
data_agm024250677
_cell_length_a     9.06147
_cell_length_b     9.06147
_cell_length_c     9.06147
_cell_angle_alpha  147.89541
_cell_angle_beta   147.89541
_cell_angle_gamma  46.03978
_cell_volume       209.43722
_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 0.16287 0.16287 0.00000 1.00000
  Pr2 Pr 0.83713 0.83713 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.36187 0.36187 0.00000 1.00000
  Sn2 Sn 0.63813 0.63813 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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