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Th4Sc2Cd

Alexandria ALEX

Alex-ID: agm017358620 · Space group: I4/mmm (#139)

Basic Information

Formula
Th4Sc2Cd
Alex-ID
agm017358620
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.00
ų
Cell a
16.0453
Å
Cell b
16.0453
Å
Cell c
16.0453
Å
α angle
167.39
°
β angle
167.39
°
γ angle
17.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Sc2Cd
Th
4.00 · 57.1%
Sc
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.0766
eV/atom
Corrected total energy
-43.8120
eV
Raw total energy
-43.8120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
8.9987
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

ThSc2Cd Th

Computed at

2025-04-19 06:03:23

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: agm017358620).

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 agm017358620
data_agm017358620
_cell_length_a     16.04528
_cell_length_b     16.04528
_cell_length_c     16.04528
_cell_angle_alpha  167.38577
_cell_angle_beta   167.38577
_cell_angle_gamma  17.87561
_cell_volume       196.99591
_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 0.20936 0.20936 0.00000 1.00000
  Th2 Th 0.79064 0.79064 0.00000 1.00000
  Th3 Th 0.37029 0.37029 0.00000 1.00000
  Th4 Th 0.62971 0.62971 0.00000 1.00000
  Sc1 Sc 0.05768 0.05768 0.00000 1.00000
  Sc2 Sc 0.94232 0.94232 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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