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ThZn2InCu

Alexandria ALEX

Alex-ID: agm040679600 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
ThZn2InCu
Alex-ID
agm040679600
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
100.28
ų
Cell a
6.3462
Å
Cell b
6.3462
Å
Cell c
6.3462
Å
α angle
141.14
°
β angle
140.93
°
γ angle
56.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn2InCu
Th
1.00 · 20.0%
Zn
2.00 · 40.0%
In
1.00 · 20.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-18.0212
eV
Raw total energy
-18.0212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
4.0818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

ThIn3 Th2Zn5In ThZn3Cu2

Computed at

2025-04-15 17:29:12

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: agm040679600).

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 agm040679600
data_agm040679600
_cell_length_a     6.34621
_cell_length_b     6.34621
_cell_length_c     6.34621
_cell_angle_alpha  141.14190
_cell_angle_beta   140.92676
_cell_angle_gamma  56.28632
_cell_volume       100.27920
_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 0.44064 0.44064 0.00000 1.00000
  Zn1 Zn 0.19688 0.69688 0.50000 1.00000
  Zn2 Zn 0.04736 0.04736 0.00000 1.00000
  In1 In 0.69479 0.19479 0.50000 1.00000
  Cu1 Cu 0.83388 0.83388 0.00000 1.00000
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