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Sr2Tm5In2

Alexandria ALEX

Alex-ID: agm009441909 · Space group: P-1 (#2)

Basic Information

Formula
Sr2Tm5In2
Alex-ID
agm009441909
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.81
ų
Cell a
6.3645
Å
Cell b
5.9788
Å
Cell c
8.2278
Å
α angle
73.03
°
β angle
77.73
°
γ angle
74.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tm5In2
Sr
2.00 · 22.2%
Tm
5.00 · 55.6%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
-0.0337
eV/atom
Corrected total energy
-31.5790
eV
Raw total energy
-31.5790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

Tm2In Sr Tm

Computed at

2024-07-13 17:44:46.044396

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: agm009441909).

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 agm009441909
data_agm009441909
_cell_length_a     6.36453
_cell_length_b     5.97881
_cell_length_c     8.22782
_cell_angle_alpha  73.02755
_cell_angle_beta   77.72669
_cell_angle_gamma  74.79303
_cell_volume       285.81120
_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
  Sr1 Sr 0.72094 0.30910 0.64832 1.00000
  Sr2 Sr 0.27906 0.69090 0.35168 1.00000
  Tm1 Tm 0.12008 0.55630 0.79868 1.00000
  Tm2 Tm 0.87992 0.44370 0.20132 1.00000
  Tm3 Tm 0.55157 0.77268 0.88283 1.00000
  Tm4 Tm 0.44843 0.22732 0.11717 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.26481 0.10716 0.57463 1.00000
  In2 In 0.73519 0.89284 0.42537 1.00000
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