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Ca5ThIn6

Alexandria ALEX

Alex-ID: agm006115474 · Space group: Immm (#71)

Basic Information

Formula
Ca5ThIn6
Alex-ID
agm006115474
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
345.27
ų
Cell a
5.4405
Å
Cell b
7.7284
Å
Cell c
9.4470
Å
α angle
65.85
°
β angle
73.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5ThIn6
Ca
5.00 · 41.7%
Th
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.4025
eV/atom
Corrected total energy
-38.8801
eV
Raw total energy
-38.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
6.8388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ThIn CaIn

Computed at

2023-08-19 19:57:15.933899

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: agm006115474).

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 agm006115474
data_agm006115474
_cell_length_a     5.44053
_cell_length_b     7.72839
_cell_length_c     9.44699
_cell_angle_alpha  65.85454
_cell_angle_beta   73.87806
_cell_angle_gamma  89.99981
_cell_volume       345.27094
_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
  Ca1 Ca 0.66897 0.16887 0.66227 1.00000
  Ca2 Ca 0.33164 0.33177 0.33645 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66836 0.66823 0.66355 1.00000
  Ca5 Ca 0.33103 0.83113 0.33773 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83420 0.58087 0.33234 1.00000
  In2 In 0.83420 0.08680 0.33235 1.00000
  In3 In 0.50001 0.74628 0.99999 1.00000
  In4 In 0.49999 0.25372 0.00001 1.00000
  In5 In 0.16580 0.91320 0.66765 1.00000
  In6 In 0.16580 0.41913 0.66766 1.00000
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