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Th2ZnIn

Alexandria ALEX

Alex-ID: agm005651011 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Th2ZnIn
Alex-ID
agm005651011
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
216.75
ų
Cell a
3.6007
Å
Cell b
5.5349
Å
Cell c
10.8755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ZnIn
Th
4.00 · 50.0%
Zn
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.1563
eV/atom
Corrected total energy
-39.0358
eV
Raw total energy
-39.0358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.2998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8368_spg59

Decomposition

Th2Zn2In Th3In ThIn

Computed at

2023-07-13 18:40:46.949897

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: agm005651011).

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 agm005651011
data_agm005651011
_cell_length_a     3.60074
_cell_length_b     5.53491
_cell_length_c     10.87553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.74681
_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 0.25000 0.11500 1.00000
  Th2 Th 0.00000 0.75000 0.88500 1.00000
  Th3 Th 0.00000 0.25000 0.64293 1.00000
  Th4 Th 0.00000 0.75000 0.35707 1.00000
  Zn1 Zn 0.50000 0.25000 0.88145 1.00000
  Zn2 Zn 0.50000 0.75000 0.11855 1.00000
  In1 In 0.50000 0.25000 0.37789 1.00000
  In2 In 0.50000 0.75000 0.62211 1.00000
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