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ThScZn10

Alexandria ALEX

Alex-ID: agm005594271 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
ThScZn10
Alex-ID
agm005594271
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
205.02
ų
Cell a
4.2279
Å
Cell b
5.2977
Å
Cell c
9.1536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThScZn10
Th
1.00 · 8.3%
Sc
1.00 · 8.3%
Zn
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-29.0334
eV
Raw total energy
-29.0334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

ThZn4 ScZn3 Th3Zn22

Computed at

2023-06-09 06:59:30.985913

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: agm005594271).

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 agm005594271
data_agm005594271
_cell_length_a     4.22788
_cell_length_b     5.29773
_cell_length_c     9.15357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.02324
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.34522 1.00000
  Zn2 Zn 0.00000 0.50000 0.81755 1.00000
  Zn3 Zn 0.00000 0.50000 0.18245 1.00000
  Zn4 Zn 0.00000 0.00000 0.65478 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Zn7 Zn 0.50000 0.24866 0.25228 1.00000
  Zn8 Zn 0.50000 0.75134 0.74772 1.00000
  Zn9 Zn 0.50000 0.75134 0.25228 1.00000
  Zn10 Zn 0.50000 0.24866 0.74772 1.00000
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