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Th3Ge3Pt2

Alexandria ALEX

Alex-ID: agm005579730 · Space group: Cmcm (#63)

Basic Information

Formula
Th3Ge3Pt2
Alex-ID
agm005579730
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
367.40
ų
Cell a
4.3433
Å
Cell b
5.8975
Å
Cell c
15.4275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ge3Pt2
Th
6.00 · 37.5%
Ge
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.9700
eV/atom
Corrected total energy
-112.1099
eV
Raw total energy
-112.1099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
7.5494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

ThGePt ThGe

Computed at

2023-06-05 19:26:01.622235

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: agm005579730).

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 agm005579730
data_agm005579730
_cell_length_a     4.34330
_cell_length_b     5.89747
_cell_length_c     15.42750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.60675
_cell_volume       367.40042
_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 0.87013 0.74025 0.40296 1.00000
  Th2 Th 0.12987 0.25975 0.90296 1.00000
  Th3 Th 0.87013 0.74025 0.09704 1.00000
  Th4 Th 0.12987 0.25975 0.59704 1.00000
  Th5 Th 0.59741 0.19482 0.25000 1.00000
  Th6 Th 0.40259 0.80518 0.75000 1.00000
  Ge1 Ge 0.58721 0.17441 0.44932 1.00000
  Ge2 Ge 0.41279 0.82559 0.94932 1.00000
  Ge3 Ge 0.58721 0.17441 0.05068 1.00000
  Ge4 Ge 0.41279 0.82559 0.55068 1.00000
  Ge5 Ge 0.32068 0.64136 0.25000 1.00000
  Ge6 Ge 0.67932 0.35864 0.75000 1.00000
  Pt1 Pt 0.83594 0.67188 0.88322 1.00000
  Pt2 Pt 0.16406 0.32812 0.38322 1.00000
  Pt3 Pt 0.83594 0.67188 0.61678 1.00000
  Pt4 Pt 0.16406 0.32812 0.11678 1.00000
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