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Th6AsPd8

Alexandria ALEX

Alex-ID: agm072805065 · Space group: P1 (#1)

Basic Information

Formula
Th6AsPd8
Alex-ID
agm072805065
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
346.33
ų
Cell a
5.7174
Å
Cell b
5.7394
Å
Cell c
10.7274
Å
α angle
82.33
°
β angle
83.10
°
γ angle
88.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6AsPd8
Th
6.00 · 40.0%
As
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.8219
eV/atom
Corrected total energy
-103.0542
eV
Raw total energy
-103.0542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1162_spg2

Decomposition

Th3Pd4 ThAs Th3Pd5

Computed at

2024-10-05 09:43:53.976825

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: agm072805065).

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 agm072805065
data_agm072805065
_cell_length_a     5.71739
_cell_length_b     5.73942
_cell_length_c     10.72743
_cell_angle_alpha  82.32672
_cell_angle_beta   83.10312
_cell_angle_gamma  88.80823
_cell_volume       346.33485
_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 0.22450 0.22130 0.50153 1.00000
  Th2 Th 0.55700 0.07049 0.16350 1.00000
  Th3 Th 0.09966 0.57281 0.16222 1.00000
  Th4 Th 0.76677 0.76229 0.49724 1.00000
  Th5 Th 0.43258 0.92044 0.82689 1.00000
  Th6 Th 0.88864 0.40938 0.82675 1.00000
  As1 As 0.06780 0.07395 0.03539 1.00000
  Pd1 Pd 0.02143 0.07297 0.28427 1.00000
  Pd2 Pd 0.96217 0.91482 0.72299 1.00000
  Pd3 Pd 0.62077 0.61228 0.07686 1.00000
  Pd4 Pd 0.32411 0.58687 0.65991 1.00000
  Pd5 Pd 0.68798 0.25162 0.60102 1.00000
  Pd6 Pd 0.38028 0.39397 0.91595 1.00000
  Pd7 Pd 0.66278 0.40382 0.33400 1.00000
  Pd8 Pd 0.30352 0.73299 0.39150 1.00000
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