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Th3As4Pt3

Alexandria ALEX

Alex-ID: agm005680085 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Th3As4Pt3
Alex-ID
agm005680085
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
442.55
ų
Cell a
8.3150
Å
Cell b
8.3150
Å
Cell c
8.3150
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3As4Pt3
Th
6.00 · 30.0%
As
8.00 · 40.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1716
eV/atom
Corrected total energy
-141.6907
eV
Raw total energy
-141.6907
eV

Electronic Structure

Indirect band gap
0.4728
eV
Direct band gap
0.9881
eV
DOS at Fermi level
-0.1731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Th3As4Pt3

Computed at

2023-06-29 07:57:43.227899

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: agm005680085).

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 agm005680085
data_agm005680085
_cell_length_a     8.31501
_cell_length_b     8.31501
_cell_length_c     8.31501
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       442.55455
_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 0.62500 0.75000 0.87500 1.00000
  Th2 Th 0.87500 0.25000 0.62500 1.00000
  Th3 Th 0.12500 0.37500 0.25000 1.00000
  Th4 Th 0.37500 0.12500 0.75000 1.00000
  Th5 Th 0.25000 0.87500 0.12500 1.00000
  Th6 Th 0.75000 0.62500 0.37500 1.00000
  As1 As 0.00000 0.00000 0.32755 1.00000
  As2 As 0.50000 0.32755 0.50000 1.00000
  As3 As 0.67245 0.17245 0.17245 1.00000
  As4 As 0.00000 0.00000 0.82755 1.00000
  As5 As 0.82755 0.50000 0.00000 1.00000
  As6 As 0.50000 0.82755 0.50000 1.00000
  As7 As 0.32755 0.50000 0.00000 1.00000
  As8 As 0.17245 0.67245 0.67245 1.00000
  Pt1 Pt 0.12500 0.75000 0.37500 1.00000
  Pt2 Pt 0.37500 0.25000 0.12500 1.00000
  Pt3 Pt 0.62500 0.87500 0.25000 1.00000
  Pt4 Pt 0.87500 0.62500 0.75000 1.00000
  Pt5 Pt 0.25000 0.37500 0.62500 1.00000
  Pt6 Pt 0.75000 0.12500 0.87500 1.00000
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