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Sm4TcPd

Alexandria ALEX

Alex-ID: agm005809890 · Space group: C2/c (#15)

Basic Information

Formula
Sm4TcPd
Alex-ID
agm005809890
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.94
ų
Cell a
6.4900
Å
Cell b
8.0003
Å
Cell c
8.0888
Å
α angle
110.54
°
β angle
108.42
°
γ angle
107.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TcPd
Sm
8.00 · 66.7%
Tc
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.2917
eV/atom
Corrected total energy
-72.4058
eV
Raw total energy
-72.4058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
10.7546
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Sm3Pd SmTc2 Sm

Computed at

2023-07-31 13:21:15.745508

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: agm005809890).

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 agm005809890
data_agm005809890
_cell_length_a     6.49004
_cell_length_b     8.00030
_cell_length_c     8.08876
_cell_angle_alpha  110.53508
_cell_angle_beta   108.41761
_cell_angle_gamma  107.97996
_cell_volume       328.94035
_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
  Sm1 Sm 0.78080 0.63389 0.76858 1.00000
  Sm2 Sm 0.09384 0.94798 0.29539 1.00000
  Sm3 Sm 0.72042 0.23116 0.36380 1.00000
  Sm4 Sm 0.40639 0.70272 0.04906 1.00000
  Sm5 Sm 0.59361 0.29728 0.95094 1.00000
  Sm6 Sm 0.27958 0.76884 0.63620 1.00000
  Sm7 Sm 0.90616 0.05202 0.70461 1.00000
  Sm8 Sm 0.21920 0.36611 0.23142 1.00000
  Tc1 Tc 0.24979 0.00315 0.99697 1.00000
  Tc2 Tc 0.75021 0.99685 0.00303 1.00000
  Pd1 Pd 0.75021 0.63544 0.36638 1.00000
  Pd2 Pd 0.24979 0.36456 0.63362 1.00000
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