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Th3P4Pd7

Alexandria ALEX

Alex-ID: agm005704572 · Space group: C2/m (#12)

Basic Information

Formula
Th3P4Pd7
Alex-ID
agm005704572
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.98
ų
Cell a
4.1281
Å
Cell b
8.1267
Å
Cell c
8.3199
Å
α angle
70.95
°
β angle
75.64
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3P4Pd7
Th
3.00 · 21.4%
P
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0003
eV/atom
Corrected total energy
-94.2609
eV
Raw total energy
-94.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
2.9653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Th3P4Pd7

Computed at

2023-06-29 17:13:12.696002

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: agm005704572).

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 agm005704572
data_agm005704572
_cell_length_a     4.12807
_cell_length_b     8.12671
_cell_length_c     8.31993
_cell_angle_alpha  70.95102
_cell_angle_beta   75.63590
_cell_angle_gamma  75.28676
_cell_volume       250.97821
_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 0.31777 0.18418 0.18027 1.00000
  Th2 Th 0.68223 0.81582 0.81973 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  P1 P 0.65671 0.43846 0.24812 1.00000
  P2 P 0.34329 0.56154 0.75188 1.00000
  P3 P 0.89293 0.89041 0.32373 1.00000
  P4 P 0.10707 0.10959 0.67627 1.00000
  Pd1 Pd 0.31111 0.85476 0.52302 1.00000
  Pd2 Pd 0.48877 0.23111 0.79135 1.00000
  Pd3 Pd 0.83256 0.40596 0.92893 1.00000
  Pd4 Pd 0.68889 0.14524 0.47698 1.00000
  Pd5 Pd 0.16744 0.59404 0.07107 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.51123 0.76889 0.20865 1.00000
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