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Th(BePd)2

Alexandria ALEX

Alex-ID: agm014167358 · Space group: I4/mmm (#139)

Basic Information

Formula
Th(BePd)2
Alex-ID
agm014167358
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
80.49
ų
Cell a
4.0795
Å
Cell b
4.0795
Å
Cell c
5.6329
Å
α angle
68.77
°
β angle
111.23
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(BePd)2
Th
1.00 · 20.0%
Be
2.00 · 40.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.5399
eV/atom
Corrected total energy
-27.9601
eV
Raw total energy
-27.9601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
2.9020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_528_spg12

Decomposition

Th3Pd5 Be5Pd ThBe13

Computed at

2025-04-14 23:34:19

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: agm014167358).

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 agm014167358
data_agm014167358
_cell_length_a     4.07953
_cell_length_b     4.07953
_cell_length_c     5.63285
_cell_angle_alpha  68.76891
_cell_angle_beta   111.23109
_cell_angle_gamma  89.87019
_cell_volume       80.48562
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.37579 0.62421 0.75050 1.00000
  Be2 Be 0.62421 0.37579 0.24950 1.00000
  Pd1 Pd 0.75001 0.75001 0.50000 1.00000
  Pd2 Pd 0.24999 0.24999 0.50000 1.00000
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