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Sm2Th3Mn2

Alexandria ALEX

Alex-ID: agm011284084 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Th3Mn2
Alex-ID
agm011284084
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.11
ų
Cell a
6.2793
Å
Cell b
6.2793
Å
Cell c
8.6976
Å
α angle
69.29
°
β angle
69.29
°
γ angle
35.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th3Mn2
Sm
2.00 · 28.6%
Th
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
0.1104
eV/atom
Corrected total energy
-49.2803
eV
Raw total energy
-49.2803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.9997
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

Sm SmTh4 Mn

Computed at

2024-03-17 11:33:35.499447

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: agm011284084).

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 agm011284084
data_agm011284084
_cell_length_a     6.27929
_cell_length_b     6.27929
_cell_length_c     8.69761
_cell_angle_alpha  69.29046
_cell_angle_beta   69.29046
_cell_angle_gamma  35.09695
_cell_volume       183.11484
_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 0.12046 0.12046 0.08208 1.00000
  Sm2 Sm 0.87954 0.87954 0.91792 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.32944 0.32944 0.30584 1.00000
  Th3 Th 0.67056 0.67056 0.69416 1.00000
  Mn1 Mn 0.67144 0.67144 0.31796 1.00000
  Mn2 Mn 0.32856 0.32856 0.68204 1.00000
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