Navigation

HEAS Data Platform · Materials Science Database

ThSc2Fe9

Alexandria ALEX

Alex-ID: agm045604034 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
ThSc2Fe9
Alex-ID
agm045604034
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
347.43
ų
Cell a
4.9924
Å
Cell b
4.9924
Å
Cell c
16.0962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSc2Fe9
Th
2.00 · 8.3%
Sc
4.00 · 16.7%
Fe
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.1680
eV/atom
Corrected total energy
-196.5321
eV
Raw total energy
-196.5321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4687
Total magnetisation
32.6440
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

ThSc2Fe9

Computed at

2024-11-08 21:31:33.419573

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: agm045604034).

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 agm045604034
data_agm045604034
_cell_length_a     4.99238
_cell_length_b     4.99238
_cell_length_c     16.09617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       347.43036
_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
  Th1 Th 0.33333 0.66667 0.75000 1.00000
  Th2 Th 0.66667 0.33333 0.25000 1.00000
  Sc1 Sc 0.33333 0.66667 0.53413 1.00000
  Sc2 Sc 0.66667 0.33333 0.03413 1.00000
  Sc3 Sc 0.66667 0.33333 0.46587 1.00000
  Sc4 Sc 0.33333 0.66667 0.96587 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.25000 1.00000
  Fe4 Fe 0.00000 0.00000 0.75000 1.00000
  Fe5 Fe 0.33333 0.66667 0.25000 1.00000
  Fe6 Fe 0.66667 0.33333 0.75000 1.00000
  Fe7 Fe 0.16778 0.33557 0.12153 1.00000
  Fe8 Fe 0.66443 0.83222 0.12153 1.00000
  Fe9 Fe 0.16778 0.83222 0.12153 1.00000
  Fe10 Fe 0.83222 0.66443 0.62153 1.00000
  Fe11 Fe 0.33557 0.16778 0.62153 1.00000
  Fe12 Fe 0.83222 0.16778 0.62153 1.00000
  Fe13 Fe 0.33557 0.16778 0.87847 1.00000
  Fe14 Fe 0.83222 0.66443 0.87847 1.00000
  Fe15 Fe 0.83222 0.16778 0.87847 1.00000
  Fe16 Fe 0.66443 0.83222 0.37847 1.00000
  Fe17 Fe 0.16778 0.33557 0.37847 1.00000
  Fe18 Fe 0.16778 0.83222 0.37847 1.00000
Get direct link