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Pr2Sm(TcC2)2

Alexandria ALEX

Alex-ID: agm004560596 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm(TcC2)2
Alex-ID
agm004560596
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.73
ų
Cell a
3.5620
Å
Cell b
8.2872
Å
Cell c
5.8151
Å
α angle
95.84
°
β angle
90.00
°
γ angle
102.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm(TcC2)2
Pr
2.00 · 22.2%
Sm
1.00 · 11.1%
Tc
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
0.0009
eV/atom
Corrected total energy
-71.9110
eV
Raw total energy
-71.9110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_195_spg12

Decomposition

Pr2TcC2 Sm2Tc2C3 C

Computed at

2022-06-19 12:02:22.749163

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: agm004560596).

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 agm004560596
data_agm004560596
_cell_length_a     3.56201
_cell_length_b     8.28724
_cell_length_c     5.81506
_cell_angle_alpha  95.84157
_cell_angle_beta   90.00000
_cell_angle_gamma  102.41019
_cell_volume       166.73249
_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 0.84688 0.69376 0.43300 1.00000
  Pr2 Pr 0.15312 0.30624 0.56700 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.31073 0.62146 0.95055 1.00000
  Tc2 Tc 0.68927 0.37854 0.04945 1.00000
  C1 C 0.76956 0.53912 0.79228 1.00000
  C2 C 0.23044 0.46088 0.20772 1.00000
  C3 C 0.41078 0.82155 0.13973 1.00000
  C4 C 0.58922 0.17845 0.86027 1.00000
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