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Tm3Sc9(FeSb2)2

Alexandria ALEX

Alex-ID: agm016501455 · Space group: Pm (#6)

Basic Information

Formula
Tm3Sc9(FeSb2)2
Alex-ID
agm016501455
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
412.36
ų
Cell a
7.6902
Å
Cell b
3.9933
Å
Cell c
13.4278
Å
α angle
90.00
°
β angle
89.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sc9(FeSb2)2
Tm
3.00 · 16.7%
Sc
9.00 · 50.0%
Fe
2.00 · 11.1%
Sb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.5962
eV/atom
Corrected total energy
-114.5440
eV
Raw total energy
-114.5440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.9101
Total magnetisation
1.0262
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Tm3Sc3FeSb2 Sc6FeSb2

Computed at

2024-12-09 15:56:13

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: agm016501455).

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 agm016501455
data_agm016501455
_cell_length_a     7.69024
_cell_length_b     3.99334
_cell_length_c     13.42776
_cell_angle_alpha  90.00000
_cell_angle_beta   89.75167
_cell_angle_gamma  90.00000
_cell_volume       412.35913
_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 0.10567 0.50000 0.49875 1.00000
  Tm2 Tm 0.60887 0.50000 0.00091 1.00000
  Tm3 Tm 0.19624 0.50000 0.80374 1.00000
  Sc1 Sc 0.69216 0.50000 0.30592 1.00000
  Sc2 Sc 0.69339 0.50000 0.69278 1.00000
  Sc3 Sc 0.19319 0.50000 0.19498 1.00000
  Sc4 Sc 0.23343 0.00000 0.00246 1.00000
  Sc5 Sc 0.72918 0.00000 0.49857 1.00000
  Sc6 Sc 0.38673 0.00000 0.61400 1.00000
  Sc7 Sc 0.88650 0.00000 0.11643 1.00000
  Sc8 Sc 0.88759 0.00000 0.88688 1.00000
  Sc9 Sc 0.38548 0.00000 0.38460 1.00000
  Fe1 Fe 0.00562 0.50000 0.00277 1.00000
  Fe2 Fe 0.50203 0.50000 0.49948 1.00000
  Sb1 Sb 0.99158 0.00000 0.66741 1.00000
  Sb2 Sb 0.49838 0.00000 0.17134 1.00000
  Sb3 Sb 0.50695 0.00000 0.82960 1.00000
  Sb4 Sb 0.99682 0.00000 0.32939 1.00000
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