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Sm2Mn(InTe2)3

Alexandria ALEX

Alex-ID: agm004646172 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Mn(InTe2)3
Alex-ID
agm004646172
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.96
ų
Cell a
7.6082
Å
Cell b
7.6082
Å
Cell c
8.2185
Å
α angle
99.03
°
β angle
99.03
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Mn(InTe2)3
Sm
2.00 · 16.7%
Mn
1.00 · 8.3%
In
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.6749
eV/atom
Corrected total energy
-53.8750
eV
Raw total energy
-53.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.6924
Total magnetisation
4.3980
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm2Te3 Mn InTe

Computed at

2022-06-27 22:32:42.930457

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: agm004646172).

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 agm004646172
data_agm004646172
_cell_length_a     7.60817
_cell_length_b     7.60817
_cell_length_c     8.21852
_cell_angle_alpha  99.02626
_cell_angle_beta   99.02626
_cell_angle_gamma  120.04752
_cell_volume       390.96362
_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 0.33610 0.66390 0.00000 1.00000
  Sm2 Sm 0.66390 0.33610 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.17851 0.82149 0.50000 1.00000
  In2 In 0.82149 0.17851 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92827 0.61485 0.78117 1.00000
  Te2 Te 0.76009 0.76009 0.23182 1.00000
  Te3 Te 0.07173 0.38515 0.21883 1.00000
  Te4 Te 0.61485 0.92827 0.78117 1.00000
  Te5 Te 0.23991 0.23991 0.76818 1.00000
  Te6 Te 0.38515 0.07173 0.21883 1.00000
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