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Tm4ScSb5

Alexandria ALEX

Alex-ID: agm003653124 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm4ScSb5
Alex-ID
agm003653124
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
282.34
ų
Cell a
4.3089
Å
Cell b
4.3089
Å
Cell c
15.5095
Å
α angle
97.98
°
β angle
97.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4ScSb5
Tm
4.00 · 40.0%
Sc
1.00 · 10.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.0345
eV/atom
Corrected total energy
-55.1750
eV
Raw total energy
-55.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

ScSb TmSb

Computed at

2022-04-08 01:31:55.108276

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: agm003653124).

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 agm003653124
data_agm003653124
_cell_length_a     4.30885
_cell_length_b     4.30885
_cell_length_c     15.50954
_cell_angle_alpha  97.98476
_cell_angle_beta   97.98476
_cell_angle_gamma  90.00000
_cell_volume       282.34212
_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 0.40054 0.40054 0.80108 1.00000
  Tm2 Tm 0.80114 0.80114 0.60227 1.00000
  Tm3 Tm 0.19886 0.19886 0.39773 1.00000
  Tm4 Tm 0.59946 0.59946 0.19892 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.09761 0.09761 0.19522 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.90239 0.90239 0.80478 1.00000
  Sb4 Sb 0.29989 0.29989 0.59979 1.00000
  Sb5 Sb 0.70011 0.70011 0.40021 1.00000
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