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HEAS Data Platform · Materials Science Database

Th7NiI12

Alexandria ALEX

Alex-ID: agm005807010 · Space group: R-3 (#148)

Basic Information

Formula
Th7NiI12
Alex-ID
agm005807010
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
772.02
ų
Cell a
10.0412
Å
Cell b
10.0412
Å
Cell c
10.0412
Å
α angle
109.72
°
β angle
109.72
°
γ angle
109.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7NiI12
Th
7.00 · 35.0%
Ni
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.9391
eV/atom
Corrected total energy
-95.1237
eV
Raw total energy
-95.1237
eV

Electronic Structure

Indirect band gap
0.0562
eV
Direct band gap
0.1576
eV
DOS at Fermi level
11.3617
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

ThNi ThI2

Computed at

2023-07-16 04:47:48.152321

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: agm005807010).

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 agm005807010
data_agm005807010
_cell_length_a     10.04118
_cell_length_b     10.04118
_cell_length_c     10.04118
_cell_angle_alpha  109.72243
_cell_angle_beta   109.72244
_cell_angle_gamma  109.72243
_cell_volume       772.01513
_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 0.93780 0.68182 0.87025 1.00000
  Th2 Th 0.31818 0.12975 0.06220 1.00000
  Th3 Th 0.12975 0.06220 0.31818 1.00000
  Th4 Th 0.50000 0.50000 0.50000 1.00000
  Th5 Th 0.87025 0.93780 0.68182 1.00000
  Th6 Th 0.68182 0.87025 0.93780 1.00000
  Th7 Th 0.06220 0.31818 0.12975 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92607 0.30630 0.78104 1.00000
  I2 I 0.69370 0.21896 0.07393 1.00000
  I3 I 0.49511 0.15480 0.40513 1.00000
  I4 I 0.84520 0.59487 0.50489 1.00000
  I5 I 0.21896 0.07393 0.69370 1.00000
  I6 I 0.59487 0.50489 0.84520 1.00000
  I7 I 0.40513 0.49511 0.15480 1.00000
  I8 I 0.78104 0.92607 0.30630 1.00000
  I9 I 0.15480 0.40513 0.49511 1.00000
  I10 I 0.50489 0.84520 0.59487 1.00000
  I11 I 0.30630 0.78104 0.92607 1.00000
  I12 I 0.07393 0.69370 0.21896 1.00000
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