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ThZn11Pt

Alexandria ALEX

Alex-ID: agm005693653 · Space group: C2/m (#12)

Basic Information

Formula
ThZn11Pt
Alex-ID
agm005693653
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.69
ų
Cell a
5.2510
Å
Cell b
6.8670
Å
Cell c
6.9070
Å
α angle
81.38
°
β angle
67.66
°
γ angle
66.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn11Pt
Th
1.00 · 7.7%
Zn
11.00 · 84.6%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.2487
eV/atom
Corrected total energy
-30.8045
eV
Raw total energy
-30.8045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
5.1826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Th2Zn16Pt Th2Zn17 Zn11Pt2

Computed at

2023-06-29 15:48:44.951589

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: agm005693653).

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 agm005693653
data_agm005693653
_cell_length_a     5.25096
_cell_length_b     6.86705
_cell_length_c     6.90700
_cell_angle_alpha  81.37776
_cell_angle_beta   67.65896
_cell_angle_gamma  66.77141
_cell_volume       211.68867
_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 0.27545 0.21964 0.22302 1.00000
  Zn2 Zn 0.72455 0.78036 0.77698 1.00000
  Zn3 Zn 0.50153 0.78036 0.22302 1.00000
  Zn4 Zn 0.49847 0.21964 0.77698 1.00000
  Zn5 Zn 0.36901 0.64329 0.64508 1.00000
  Zn6 Zn 0.63099 0.35671 0.35492 1.00000
  Zn7 Zn 0.98591 0.35671 0.64508 1.00000
  Zn8 Zn 0.01409 0.64329 0.35492 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
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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