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Th3B2Pd7

Alexandria ALEX

Alex-ID: agm002255697 · Space group: R-3m (#166)

Basic Information

Formula
Th3B2Pd7
Alex-ID
agm002255697
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.44
ų
Cell a
5.5910
Å
Cell b
5.5910
Å
Cell c
8.3884
Å
α angle
70.50
°
β angle
70.50
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3B2Pd7
B
2.00 · 16.7%
Pd
7.00 · 58.3%
Th
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2957
eV/atom
Formation energy
-0.5705
eV/atom
Corrected total energy
-78.8177
eV
Raw total energy
-78.8177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.6165
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Th3Pd5 ThB4 ThPd3

Computed at

2018-10-29 02:48:29

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: agm002255697).

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 agm002255697
data_agm002255697
_cell_length_a     5.59100
_cell_length_b     5.59100
_cell_length_c     8.38844
_cell_angle_alpha  70.50498
_cell_angle_beta   70.50498
_cell_angle_gamma  59.94207
_cell_volume       209.43611
_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
  B1 B 0.83261 0.83261 0.50243 1.00000
  B2 B 0.16739 0.16739 0.49757 1.00000
  Pd1 Pd 0.06611 0.56345 0.30455 1.00000
  Pd2 Pd 0.56345 0.06611 0.30455 1.00000
  Pd3 Pd 0.06603 0.06603 0.30478 1.00000
  Pd4 Pd 0.93397 0.93397 0.69522 1.00000
  Pd5 Pd 0.43655 0.93389 0.69545 1.00000
  Pd6 Pd 0.93389 0.43655 0.69545 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.64866 0.64866 0.05460 1.00000
  Th2 Th 0.35134 0.35134 0.94540 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
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