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Th3ScCu7

Alexandria ALEX

Alex-ID: agm005997763 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Th3ScCu7
Alex-ID
agm005997763
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
434.87
ų
Cell a
3.5695
Å
Cell b
9.9192
Å
Cell c
12.4860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ScCu7
Th
6.00 · 27.3%
Sc
2.00 · 9.1%
Cu
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.0602
eV/atom
Corrected total energy
-116.7610
eV
Raw total energy
-116.7610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
17.7729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

ScCu ThCu2

Computed at

2023-08-12 23:01:54.969806

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: agm005997763).

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 agm005997763
data_agm005997763
_cell_length_a     3.56947
_cell_length_b     9.91920
_cell_length_c     12.48601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.36552
_cell_volume       434.86819
_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 0.11890 0.23780 0.45080 1.00000
  Th2 Th 0.88110 0.76220 0.54920 1.00000
  Th3 Th 0.23687 0.47375 0.75000 1.00000
  Th4 Th 0.76313 0.52625 0.25000 1.00000
  Th5 Th 0.11890 0.23780 0.04920 1.00000
  Th6 Th 0.88110 0.76220 0.95080 1.00000
  Sc1 Sc 0.97240 0.94480 0.25000 1.00000
  Sc2 Sc 0.02760 0.05520 0.75000 1.00000
  Cu1 Cu 0.41061 0.82122 0.75000 1.00000
  Cu2 Cu 0.58939 0.17878 0.25000 1.00000
  Cu3 Cu 0.49950 0.99900 0.40588 1.00000
  Cu4 Cu 0.50050 0.00100 0.59412 1.00000
  Cu5 Cu 0.50050 0.00100 0.90588 1.00000
  Cu6 Cu 0.49950 0.99900 0.09412 1.00000
  Cu7 Cu 0.37932 0.75864 0.34791 1.00000
  Cu8 Cu 0.62068 0.24136 0.65209 1.00000
  Cu9 Cu 0.27384 0.54768 0.44753 1.00000
  Cu10 Cu 0.72616 0.45232 0.55247 1.00000
  Cu11 Cu 0.72616 0.45232 0.94753 1.00000
  Cu12 Cu 0.27384 0.54768 0.05247 1.00000
  Cu13 Cu 0.37932 0.75864 0.15209 1.00000
  Cu14 Cu 0.62068 0.24136 0.84791 1.00000
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