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Tm4InSbC

Alexandria ALEX

Alex-ID: agm067057770 · Space group: I4mm (#107)

Basic Information

Formula
Tm4InSbC
Alex-ID
agm067057770
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
175.17
ų
Cell a
8.5150
Å
Cell b
8.5150
Å
Cell c
8.5150
Å
α angle
147.75
°
β angle
147.75
°
γ angle
46.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4InSbC
Tm
4.00 · 57.1%
In
1.00 · 14.3%
Sb
1.00 · 14.3%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.6257
eV/atom
Corrected total energy
-38.3817
eV
Raw total energy
-38.3817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

Tm3InC TmSb

Computed at

2025-06-07 13:03:33

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: agm067057770).

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 agm067057770
data_agm067057770
_cell_length_a     8.51498
_cell_length_b     8.51498
_cell_length_c     8.51498
_cell_angle_alpha  147.75085
_cell_angle_beta   147.75085
_cell_angle_gamma  46.25330
_cell_volume       175.17170
_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 0.00218 0.50218 0.50000 1.00000
  Tm2 Tm 0.50218 0.00218 0.50000 1.00000
  Tm3 Tm 0.15785 0.15785 0.00000 1.00000
  Tm4 Tm 0.84095 0.84095 0.00000 1.00000
  In1 In 0.64118 0.64118 0.00000 1.00000
  Sb1 Sb 0.35933 0.35933 0.00000 1.00000
  C1 C 0.99463 0.99463 0.00000 1.00000
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