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ThScZn4

Alexandria ALEX

Alex-ID: agm068716932 · Space group: Pmmm (#47)

Basic Information

Formula
ThScZn4
Alex-ID
agm068716932
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
118.27
ų
Cell a
3.3622
Å
Cell b
4.4912
Å
Cell c
7.8320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThScZn4
Th
1.00 · 16.7%
Sc
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-20.5856
eV
Raw total energy
-20.5856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_822_spg99

Decomposition

ThScZn4

Computed at

2025-04-15 02:50:22

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: agm068716932).

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 agm068716932
data_agm068716932
_cell_length_a     3.36216
_cell_length_b     4.49125
_cell_length_c     7.83202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.26577
_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 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.65533 1.00000
  Zn2 Zn 0.00000 0.50000 0.34467 1.00000
  Zn3 Zn 0.00000 0.00000 0.18482 1.00000
  Zn4 Zn 0.00000 0.00000 0.81518 1.00000
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