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ThZn3Co2

Alexandria ALEX

Alex-ID: agm040146029 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ThZn3Co2
Alex-ID
agm040146029
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
95.50
ų
Cell a
5.2509
Å
Cell b
5.2509
Å
Cell c
3.9543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn3Co2
Th
1.00 · 16.7%
Zn
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.1460
eV/atom
Corrected total energy
-26.3806
eV
Raw total energy
-26.3806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
5.7792
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_407_spg38

Decomposition

ThZn3Co2

Computed at

2024-09-13 13:12:02.744793

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: agm040146029).

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 agm040146029
data_agm040146029
_cell_length_a     5.25089
_cell_length_b     5.25089
_cell_length_c     3.95427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.84726
_cell_volume       95.49742
_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
  Zn1 Zn 0.17361 0.82639 0.00000 1.00000
  Zn2 Zn 0.82639 0.17361 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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