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HEAS Data Platform · Materials Science Database

Th7Sc5

Alexandria ALEX

Alex-ID: agm010143469 · Space group: Cm (#8)

Basic Information

Formula
Th7Sc5
Alex-ID
agm010143469
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
349.68
ų
Cell a
9.1044
Å
Cell b
9.1044
Å
Cell c
13.6635
Å
α angle
55.45
°
β angle
55.45
°
γ angle
22.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7Sc5
Th
7.00 · 58.3%
Sc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-83.1629
eV
Raw total energy
-83.1629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3565
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B7_461_spg8

Decomposition

Sc Th

Computed at

2024-07-06 00:28:10.294458

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: agm010143469).

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 agm010143469
data_agm010143469
_cell_length_a     9.10438
_cell_length_b     9.10438
_cell_length_c     13.66353
_cell_angle_alpha  55.45440
_cell_angle_beta   55.45440
_cell_angle_gamma  22.22958
_cell_volume       349.67808
_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 0.97148 0.97148 0.98943 1.00000
  Th2 Th 0.40399 0.40399 0.24363 1.00000
  Th3 Th 0.84431 0.84431 0.50216 1.00000
  Th4 Th 0.28084 0.28084 0.75776 1.00000
  Th5 Th 0.07220 0.07220 0.25003 1.00000
  Th6 Th 0.51178 0.51178 0.50797 1.00000
  Th7 Th 0.17913 0.17913 0.49667 1.00000
  Sc1 Sc 0.62923 0.62923 0.00574 1.00000
  Sc2 Sc 0.95288 0.95288 0.75836 1.00000
  Sc3 Sc 0.29473 0.29473 0.00187 1.00000
  Sc4 Sc 0.73678 0.73678 0.24605 1.00000
  Sc5 Sc 0.62264 0.62264 0.74033 1.00000
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