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ThSc2Sb3

Alexandria ALEX

Alex-ID: agm037806563 · Space group: Immm (#71)

Basic Information

Formula
ThSc2Sb3
Alex-ID
agm037806563
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.61
ų
Cell a
7.3975
Å
Cell b
7.3975
Å
Cell c
7.3975
Å
α angle
146.21
°
β angle
130.87
°
γ angle
60.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSc2Sb3
Th
1.00 · 16.7%
Sc
2.00 · 33.3%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.9066
eV/atom
Corrected total energy
-37.8920
eV
Raw total energy
-37.8920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ScSb ThSb

Computed at

2025-04-13 17:29:22

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: agm037806563).

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 agm037806563
data_agm037806563
_cell_length_a     7.39754
_cell_length_b     7.39754
_cell_length_c     7.39754
_cell_angle_alpha  146.21072
_cell_angle_beta   130.86586
_cell_angle_gamma  60.96271
_cell_volume       168.60925
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.16161 0.16161 0.00000 1.00000
  Sc2 Sc 0.83839 0.83839 0.00000 1.00000
  Sb1 Sb 0.31944 0.81944 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.68056 0.18056 0.50000 1.00000
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