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Tm7Sn3C2

Alexandria ALEX

Alex-ID: agm003350554 · Space group: Cmmm (#65)

Basic Information

Formula
Tm7Sn3C2
Alex-ID
agm003350554
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
276.65
ų
Cell a
4.7252
Å
Cell b
4.8175
Å
Cell c
12.3895
Å
α angle
101.21
°
β angle
90.00
°
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
0.0391
eV/atom
Formation energy
-0.6404
eV/atom
Corrected total energy
-69.4420
eV
Raw total energy
-69.4420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_4_spg65

Decomposition

Tm7Sn3C2

Computed at

2022-02-02 20:37:00.766615

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: agm003350554).

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 agm003350554
data_agm003350554
_cell_length_a     4.72521
_cell_length_b     4.81748
_cell_length_c     12.38946
_cell_angle_alpha  101.21075
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.64725
_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 0.39920 0.79840 1.00000
  Tm2 Tm 0.00000 0.80117 0.60234 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.60080 0.20160 1.00000
  Tm5 Tm 0.50000 0.09751 0.19503 1.00000
  Tm6 Tm 0.50000 0.90249 0.80497 1.00000
  Tm7 Tm 0.00000 0.19883 0.39766 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.69048 0.38096 1.00000
  Sn3 Sn 0.50000 0.30952 0.61904 1.00000
  C1 C 0.00000 0.90026 0.80052 1.00000
  C2 C 0.00000 0.09974 0.19948 1.00000
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