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ThMg(H3Pd)2

Alexandria ALEX

Alex-ID: agm007457797 · Space group: C2/c (#15)

Basic Information

Formula
ThMg(H3Pd)2
Alex-ID
agm007457797
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.96
ų
Cell a
6.0917
Å
Cell b
6.0917
Å
Cell c
5.8827
Å
α angle
78.34
°
β angle
101.66
°
γ angle
81.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg(H3Pd)2
Th
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.4334
eV/atom
Corrected total energy
-86.3508
eV
Raw total energy
-86.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
6.4417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Th4H15 Mg(HPd)2 H2

Computed at

2025-05-27 19:11:41

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: agm007457797).

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 agm007457797
data_agm007457797
_cell_length_a     6.09168
_cell_length_b     6.09168
_cell_length_c     5.88271
_cell_angle_alpha  78.34343
_cell_angle_beta   101.65657
_cell_angle_gamma  81.06161
_cell_volume       204.96048
_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 0.17286 0.17286 0.75000 1.00000
  Th2 Th 0.82714 0.82714 0.25000 1.00000
  Mg1 Mg 0.59238 0.59238 0.75000 1.00000
  Mg2 Mg 0.40762 0.40762 0.25000 1.00000
  H1 H 0.54392 0.90387 0.87260 1.00000
  H2 H 0.90387 0.54392 0.62740 1.00000
  H3 H 0.45608 0.09613 0.12740 1.00000
  H4 H 0.09613 0.45608 0.37260 1.00000
  H5 H 0.83883 0.17918 0.94977 1.00000
  H6 H 0.17918 0.83883 0.55023 1.00000
  H7 H 0.16117 0.82082 0.05023 1.00000
  H8 H 0.82082 0.16117 0.44977 1.00000
  H9 H 0.47456 0.32311 0.61728 1.00000
  H10 H 0.32311 0.47456 0.88272 1.00000
  H11 H 0.52544 0.67689 0.38272 1.00000
  H12 H 0.67689 0.52544 0.11728 1.00000
  Pd1 Pd 0.94087 0.31856 0.17293 1.00000
  Pd2 Pd 0.31856 0.94087 0.32707 1.00000
  Pd3 Pd 0.05913 0.68144 0.82707 1.00000
  Pd4 Pd 0.68144 0.05913 0.67293 1.00000
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