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Th6As2P3Au

Alexandria ALEX

Alex-ID: agm004618166 · Space group: C2/m (#12)

Basic Information

Formula
Th6As2P3Au
Alex-ID
agm004618166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.30
ų
Cell a
4.1691
Å
Cell b
8.4956
Å
Cell c
9.4243
Å
α angle
103.33
°
β angle
102.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6As2P3Au
Th
6.00 · 50.0%
As
2.00 · 16.7%
P
3.00 · 25.0%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.3064
eV/atom
Corrected total energy
-89.0170
eV
Raw total energy
-89.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
10.1808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Th4As3P Th5AsP4 ThAu

Computed at

2022-06-28 17:48:59.195093

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: agm004618166).

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 agm004618166
data_agm004618166
_cell_length_a     4.16907
_cell_length_b     8.49559
_cell_length_c     9.42428
_cell_angle_alpha  103.32734
_cell_angle_beta   102.77881
_cell_angle_gamma  90.00000
_cell_volume       316.30400
_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 0.32857 0.92161 0.65714 1.00000
  Th2 Th 0.66427 0.58992 0.32853 1.00000
  Th3 Th 0.67143 0.07839 0.34286 1.00000
  Th4 Th 0.99768 0.26139 0.99536 1.00000
  Th5 Th 0.00232 0.73861 0.00464 1.00000
  Th6 Th 0.33573 0.41008 0.67147 1.00000
  As1 As 0.83318 0.66621 0.66636 1.00000
  As2 As 0.16682 0.33379 0.33364 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.83318 0.16632 0.66635 1.00000
  P3 P 0.16682 0.83368 0.33365 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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