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Th3Zr3In5

Alexandria ALEX

Alex-ID: agm005685034 · Space group: P1 (#1)

Basic Information

Formula
Th3Zr3In5
Alex-ID
agm005685034
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.29
ų
Cell a
5.0550
Å
Cell b
10.7607
Å
Cell c
7.5143
Å
α angle
127.06
°
β angle
74.25
°
γ angle
85.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Zr3In5
Th
3.00 · 27.3%
Zr
3.00 · 27.3%
In
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-0.0833
eV/atom
Corrected total energy
-62.6766
eV
Raw total energy
-62.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_114_spg1

Decomposition

Th3In5 Zr3In ThIn

Computed at

2023-06-23 03:50:42.789247

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: agm005685034).

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 agm005685034
data_agm005685034
_cell_length_a     5.05500
_cell_length_b     10.76075
_cell_length_c     7.51434
_cell_angle_alpha  127.06134
_cell_angle_beta   74.25148
_cell_angle_gamma  85.65246
_cell_volume       298.29451
_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 0.00516 0.51742 0.92409 1.00000
  Th2 Th 0.18251 0.10724 0.69107 1.00000
  Th3 Th 0.83724 0.49467 0.42285 1.00000
  Zr1 Zr 0.52979 0.78302 0.98779 1.00000
  Zr2 Zr 0.34833 0.13765 0.22843 1.00000
  Zr3 Zr 0.64948 0.86538 0.64353 1.00000
  In1 In 0.31742 0.68654 0.31946 1.00000
  In2 In 0.68376 0.27906 0.57559 1.00000
  In3 In 0.51109 0.32294 0.04181 1.00000
  In4 In 0.05698 0.87859 0.86429 1.00000
  In5 In 0.87823 0.92749 0.30109 1.00000
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