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Tm7Sn3C2

Alexandria ALEX

Alex-ID: agm005599482 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm7Sn3C2
Alex-ID
agm005599482
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
286.20
ų
Cell a
4.7693
Å
Cell b
4.7693
Å
Cell c
13.0262
Å
α angle
100.55
°
β angle
100.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7Sn3C2
Tm
7.00 · 58.3%
Sn
3.00 · 25.0%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6796
eV/atom
Corrected total energy
-69.9116
eV
Raw total energy
-69.9116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0469
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Tm7Sn3C2

Computed at

2023-06-13 04:27:15.833135

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: agm005599482).

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 agm005599482
data_agm005599482
_cell_length_a     4.76934
_cell_length_b     4.76933
_cell_length_c     13.02619
_cell_angle_alpha  100.54847
_cell_angle_beta   100.54846
_cell_angle_gamma  90.00000
_cell_volume       286.19853
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.90452 0.40452 0.80904 1.00000
  Tm3 Tm 0.40452 0.90452 0.80904 1.00000
  Tm4 Tm 0.09548 0.59548 0.19096 1.00000
  Tm5 Tm 0.59548 0.09548 0.19096 1.00000
  Tm6 Tm 0.19363 0.19363 0.38727 1.00000
  Tm7 Tm 0.80637 0.80637 0.61273 1.00000
  Sn1 Sn 0.31847 0.31847 0.63695 1.00000
  Sn2 Sn 0.68153 0.68153 0.36305 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  C1 C 0.09677 0.09677 0.19354 1.00000
  C2 C 0.90323 0.90323 0.80646 1.00000
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