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Th3In3Ge2Pt9

Alexandria ALEX

Alex-ID: agm009407927 · Space group: P-62m (#189)

Basic Information

Formula
Th3In3Ge2Pt9
Alex-ID
agm009407927
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
337.60
ų
Cell a
10.1026
Å
Cell b
10.1026
Å
Cell c
3.8195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3In3Ge2Pt9
Th
3.00 · 17.6%
In
3.00 · 17.6%
Ge
2.00 · 11.8%
Pt
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-0.7280
eV/atom
Corrected total energy
-106.9791
eV
Raw total energy
-106.9791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

Th(GePt)2 ThPt2 In2Pt ThPt3

Computed at

2024-04-07 00:27:22

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: agm009407927).

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 agm009407927
data_agm009407927
_cell_length_a     10.10261
_cell_length_b     10.10261
_cell_length_c     3.81949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.60125
_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 0.40453 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.40453 0.50000 1.00000
  Th3 Th 0.59547 0.59547 0.50000 1.00000
  In1 In 0.77325 0.00000 0.50000 1.00000
  In2 In 0.00000 0.77325 0.50000 1.00000
  In3 In 0.22675 0.22675 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Pt1 Pt 0.83326 0.52243 0.00000 1.00000
  Pt2 Pt 0.47757 0.31083 0.00000 1.00000
  Pt3 Pt 0.68917 0.16674 0.00000 1.00000
  Pt4 Pt 0.31083 0.47757 0.00000 1.00000
  Pt5 Pt 0.16674 0.68917 0.00000 1.00000
  Pt6 Pt 0.52243 0.83326 0.00000 1.00000
  Pt7 Pt 0.18649 0.00000 0.00000 1.00000
  Pt8 Pt 0.00000 0.18649 0.00000 1.00000
  Pt9 Pt 0.81351 0.81351 0.00000 1.00000
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