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ThZn11Cr

Alexandria ALEX

Alex-ID: agm005702771 · Space group: C2/m (#12)

Basic Information

Formula
ThZn11Cr
Alex-ID
agm005702771
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.48
ų
Cell a
5.2583
Å
Cell b
6.8724
Å
Cell c
6.8617
Å
α angle
81.54
°
β angle
67.47
°
γ angle
67.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn11Cr
Th
1.00 · 7.7%
Zn
11.00 · 84.6%
Cr
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.0955
eV/atom
Corrected total energy
-32.3480
eV
Raw total energy
-32.3480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.5882
Total magnetisation
3.0288
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

ThZn11 Cr

Computed at

2023-06-29 14:35:53.128803

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: agm005702771).

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 agm005702771
data_agm005702771
_cell_length_a     5.25831
_cell_length_b     6.87236
_cell_length_c     6.86166
_cell_angle_alpha  81.54069
_cell_angle_beta   67.47004
_cell_angle_gamma  67.42299
_cell_volume       211.48311
_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
  Zn1 Zn 0.27982 0.22129 0.22193 1.00000
  Zn2 Zn 0.72018 0.77871 0.77807 1.00000
  Zn3 Zn 0.49824 0.77871 0.22193 1.00000
  Zn4 Zn 0.50176 0.22129 0.77807 1.00000
  Zn5 Zn 0.37183 0.64311 0.64882 1.00000
  Zn6 Zn 0.62817 0.35689 0.35118 1.00000
  Zn7 Zn 0.97935 0.35689 0.64882 1.00000
  Zn8 Zn 0.02065 0.64311 0.35118 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
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