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Th3Zn9Co2

Alexandria ALEX

Alex-ID: agm005605375 · Space group: Immm (#71)

Basic Information

Formula
Th3Zn9Co2
Alex-ID
agm005605375
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
252.48
ų
Cell a
4.4957
Å
Cell b
7.9303
Å
Cell c
7.9303
Å
α angle
72.53
°
β angle
73.53
°
γ angle
73.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Zn9Co2
Th
3.00 · 21.4%
Zn
9.00 · 64.3%
Co
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.2256
eV/atom
Corrected total energy
-51.1776
eV
Raw total energy
-51.1776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
9.8800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

ThZn4 Th3Zn22 ThZn2Co

Computed at

2023-06-14 00:39:25.875039

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: agm005605375).

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 agm005605375
data_agm005605375
_cell_length_a     4.49572
_cell_length_b     7.93034
_cell_length_c     7.93034
_cell_angle_alpha  72.53032
_cell_angle_beta   73.53375
_cell_angle_gamma  73.53374
_cell_volume       252.48120
_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
  Th2 Th 0.69526 0.30474 0.30474 1.00000
  Th3 Th 0.30474 0.69526 0.69526 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.64817 0.99670 0.70697 1.00000
  Zn3 Zn 0.35183 0.00330 0.29303 1.00000
  Zn4 Zn 0.64817 0.70697 0.99670 1.00000
  Zn5 Zn 0.35183 0.29303 0.00330 1.00000
  Zn6 Zn 0.87435 0.84322 0.40807 1.00000
  Zn7 Zn 0.12565 0.15678 0.59193 1.00000
  Zn8 Zn 0.87435 0.40807 0.84322 1.00000
  Zn9 Zn 0.12565 0.59193 0.15678 1.00000
  Co1 Co 0.50000 0.34485 0.65515 1.00000
  Co2 Co 0.50000 0.65515 0.34485 1.00000
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