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Pr2Sm2Sn2C

Alexandria ALEX

Alex-ID: agm024554126 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Sm2Sn2C
Alex-ID
agm024554126
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.18
ų
Cell a
4.9519
Å
Cell b
4.9519
Å
Cell c
9.0356
Å
α angle
74.07
°
β angle
105.93
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Sn2C
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Sn
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.5911
eV/atom
Corrected total energy
-40.3824
eV
Raw total energy
-40.3824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1307
eV
DOS at Fermi level
1.2083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_553_spg69

Decomposition

Pr2Sm3Sn4 Sm3SnC Pr15Sn9C Sm4C5

Computed at

2024-12-08 05:05:22

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: agm024554126).

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 agm024554126
data_agm024554126
_cell_length_a     4.95186
_cell_length_b     4.95186
_cell_length_c     9.03562
_cell_angle_alpha  74.06511
_cell_angle_beta   105.93489
_cell_angle_gamma  90.01029
_cell_volume       204.18290
_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 0.16230 0.83770 0.82425 1.00000
  Pr2 Pr 0.83770 0.16230 0.17575 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.36275 0.63725 0.22595 1.00000
  Sn2 Sn 0.63725 0.36275 0.77405 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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