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SmY2Mn3

Alexandria ALEX

Alex-ID: agm012200902 · Space group: C2/m (#12)

Basic Information

Formula
SmY2Mn3
Alex-ID
agm012200902
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.11
ų
Cell a
3.4522
Å
Cell b
9.0927
Å
Cell c
9.3031
Å
α angle
105.70
°
β angle
100.72
°
γ angle
101.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2Mn3
Sm
2.00 · 16.7%
Y
4.00 · 33.3%
Mn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
0.2182
eV/atom
Corrected total energy
-87.6983
eV
Raw total energy
-87.6983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.7839
Total magnetisation
6.6461
μB

Additional Information

Prototype ID

AB2C3_2245_spg2

Decomposition

SmY2 Mn

Computed at

2024-06-04 17:05:20.338361

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: agm012200902).

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 agm012200902
data_agm012200902
_cell_length_a     3.45218
_cell_length_b     9.09275
_cell_length_c     9.30314
_cell_angle_alpha  105.69593
_cell_angle_beta   100.71684
_cell_angle_gamma  100.99733
_cell_volume       267.10981
_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 0.57095 0.77083 0.34905 1.00000
  Sm2 Sm 0.78361 0.82716 0.72491 1.00000
  Y1 Y 0.78251 0.48996 0.05818 1.00000
  Y2 Y 0.57178 0.10769 0.01587 1.00000
  Y3 Y 0.56653 0.44037 0.67219 1.00000
  Y4 Y 0.78797 0.15762 0.40167 1.00000
  Mn1 Mn 0.98905 0.52726 0.43064 1.00000
  Mn2 Mn 0.36558 0.07076 0.64328 1.00000
  Mn3 Mn 0.33927 0.37619 0.28390 1.00000
  Mn4 Mn 0.01543 0.22203 0.79027 1.00000
  Mn5 Mn 0.02247 0.89030 0.13538 1.00000
  Mn6 Mn 0.33114 0.70685 0.93818 1.00000
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