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Sm2Tm5Mn2

Alexandria ALEX

Alex-ID: agm010023948 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Tm5Mn2
Alex-ID
agm010023948
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.75
ų
Cell a
5.6868
Å
Cell b
5.6832
Å
Cell c
8.9330
Å
α angle
102.63
°
β angle
97.17
°
γ angle
117.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm5Mn2
Sm
2.00 · 22.2%
Tm
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
0.1190
eV/atom
Corrected total energy
-49.0728
eV
Raw total energy
-49.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
13.9751
Total magnetisation
4.4267
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Sm2Tm7 Tm3Mn29 SmTm2

Computed at

2024-03-06 23:17:18.390913

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: agm010023948).

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 agm010023948
data_agm010023948
_cell_length_a     5.68685
_cell_length_b     5.68318
_cell_length_c     8.93295
_cell_angle_alpha  102.63271
_cell_angle_beta   97.17316
_cell_angle_gamma  117.30002
_cell_volume       241.75146
_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 0.78136 0.44144 0.22284 1.00000
  Sm2 Sm 0.21864 0.55856 0.77716 1.00000
  Tm1 Tm 0.19602 0.20132 0.39698 1.00000
  Tm2 Tm 0.80398 0.79868 0.60302 1.00000
  Tm3 Tm 0.57572 0.23142 0.80658 1.00000
  Tm4 Tm 0.42428 0.76858 0.19342 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.71823 0.21810 0.49991 1.00000
  Mn2 Mn 0.28177 0.78190 0.50009 1.00000
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