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Sm2Th2Tc3

Alexandria ALEX

Alex-ID: agm009596331 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Th2Tc3
Alex-ID
agm009596331
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.59
ų
Cell a
6.5291
Å
Cell b
6.5291
Å
Cell c
6.5150
Å
α angle
91.59
°
β angle
91.59
°
γ angle
40.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th2Tc3
Sm
2.00 · 28.6%
Th
2.00 · 28.6%
Tc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-55.1288
eV
Raw total energy
-55.1288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_213_spg12

Decomposition

Sm2ThTc ThTc2

Computed at

2024-04-06 15:07:05

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: agm009596331).

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 agm009596331
data_agm009596331
_cell_length_a     6.52908
_cell_length_b     6.52908
_cell_length_c     6.51505
_cell_angle_alpha  91.59090
_cell_angle_beta   91.59090
_cell_angle_gamma  40.58209
_cell_volume       180.59419
_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 0.27966 0.27966 0.25489 1.00000
  Sm2 Sm 0.72034 0.72034 0.74511 1.00000
  Th1 Th 0.42851 0.42851 0.74680 1.00000
  Th2 Th 0.57149 0.57149 0.25320 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.06895 0.06895 0.63491 1.00000
  Tc3 Tc 0.93105 0.93105 0.36509 1.00000
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