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Th3ScCd7

Alexandria ALEX

Alex-ID: agm005994567 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Th3ScCd7
Alex-ID
agm005994567
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
570.88
ų
Cell a
3.3410
Å
Cell b
11.2827
Å
Cell c
15.3133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ScCd7
Th
6.00 · 27.3%
Sc
2.00 · 9.1%
Cd
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.0669
eV/atom
Corrected total energy
-71.5989
eV
Raw total energy
-71.5989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_171_spg63

Decomposition

ScCd ThCd2

Computed at

2023-08-12 23:01:16.783403

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: agm005994567).

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 agm005994567
data_agm005994567
_cell_length_a     3.34099
_cell_length_b     11.28274
_cell_length_c     15.31329
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  98.51436
_cell_volume       570.87987
_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 0.11733 0.23465 0.45353 1.00000
  Th2 Th 0.88267 0.76535 0.54647 1.00000
  Th3 Th 0.25886 0.51771 0.75000 1.00000
  Th4 Th 0.74114 0.48229 0.25000 1.00000
  Th5 Th 0.11733 0.23465 0.04647 1.00000
  Th6 Th 0.88267 0.76535 0.95353 1.00000
  Sc1 Sc 0.97070 0.94140 0.25000 1.00000
  Sc2 Sc 0.02930 0.05860 0.75000 1.00000
  Cd1 Cd 0.40851 0.81703 0.75000 1.00000
  Cd2 Cd 0.59149 0.18297 0.25000 1.00000
  Cd3 Cd 0.49141 0.98281 0.40931 1.00000
  Cd4 Cd 0.50859 0.01719 0.59069 1.00000
  Cd5 Cd 0.50859 0.01719 0.90931 1.00000
  Cd6 Cd 0.49141 0.98281 0.09069 1.00000
  Cd7 Cd 0.37175 0.74350 0.34236 1.00000
  Cd8 Cd 0.62825 0.25650 0.65764 1.00000
  Cd9 Cd 0.26391 0.52783 0.42877 1.00000
  Cd10 Cd 0.73609 0.47217 0.57123 1.00000
  Cd11 Cd 0.73609 0.47217 0.92877 1.00000
  Cd12 Cd 0.26391 0.52783 0.07123 1.00000
  Cd13 Cd 0.37175 0.74350 0.15764 1.00000
  Cd14 Cd 0.62825 0.25650 0.84236 1.00000
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