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Th2As3Pd2

Alexandria ALEX

Alex-ID: agm009976006 · Space group: Cm (#8)

Basic Information

Formula
Th2As3Pd2
Alex-ID
agm009976006
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
319.56
ų
Cell a
6.4442
Å
Cell b
6.4513
Å
Cell c
7.9000
Å
α angle
95.43
°
β angle
95.37
°
γ angle
100.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2As3Pd2
Th
4.00 · 28.6%
As
6.00 · 42.9%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.8777
eV/atom
Corrected total energy
-90.6460
eV
Raw total energy
-90.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0578
eV
DOS at Fermi level
4.8458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_220_spg14

Decomposition

Th3As4Pd3 As2Pd Th3As4

Computed at

2024-04-11 21:37:16.834423

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: agm009976006).

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 agm009976006
data_agm009976006
_cell_length_a     6.44420
_cell_length_b     6.45129
_cell_length_c     7.89998
_cell_angle_alpha  95.42682
_cell_angle_beta   95.37463
_cell_angle_gamma  100.36444
_cell_volume       319.56140
_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 0.47722 0.91414 0.00914 1.00000
  Th2 Th 0.91391 0.47744 0.00920 1.00000
  Th3 Th 0.58600 0.58591 0.53213 1.00000
  Th4 Th 0.09360 0.09402 0.57835 1.00000
  As1 As 0.19780 0.60050 0.72459 1.00000
  As2 As 0.84625 0.84613 0.81693 1.00000
  As3 As 0.35611 0.35597 0.21530 1.00000
  As4 As 0.17845 0.80269 0.27595 1.00000
  As5 As 0.60096 0.19779 0.72427 1.00000
  As6 As 0.80215 0.17902 0.27584 1.00000
  Pd1 Pd 0.05726 0.05759 0.06604 1.00000
  Pd2 Pd 0.52036 0.99954 0.42980 1.00000
  Pd3 Pd 0.00051 0.52003 0.42962 1.00000
  Pd4 Pd 0.36942 0.36923 0.91285 1.00000
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