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TbMg(H4Pd)2

Alexandria ALEX

Alex-ID: agm007445342 · Space group: P-1 (#2)

Basic Information

Formula
TbMg(H4Pd)2
Alex-ID
agm007445342
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.64
ų
Cell a
4.7000
Å
Cell b
3.7187
Å
Cell c
7.4544
Å
α angle
109.30
°
β angle
69.14
°
γ angle
112.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMg(H4Pd)2
Tb
1.00 · 8.3%
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.3088
eV/atom
Corrected total energy
-46.2360
eV
Raw total energy
-46.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_22_spg2

Decomposition

Mg(HPd)2 TbH3 H2

Computed at

2025-05-27 08:07:56

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: agm007445342).

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 agm007445342
data_agm007445342
_cell_length_a     4.69999
_cell_length_b     3.71869
_cell_length_c     7.45436
_cell_angle_alpha  109.29828
_cell_angle_beta   69.13988
_cell_angle_gamma  112.42520
_cell_volume       109.64498
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.35338 0.65331 0.97345 1.00000
  H2 H 0.95066 0.62974 0.22972 1.00000
  H3 H 0.15217 0.34589 0.31790 1.00000
  H4 H 0.64662 0.34669 0.02655 1.00000
  H5 H 0.84783 0.65411 0.68210 1.00000
  H6 H 0.04934 0.37026 0.77028 1.00000
  H7 H 0.44677 0.02390 0.70455 1.00000
  H8 H 0.55323 0.97610 0.29545 1.00000
  Pd1 Pd 0.54856 0.46834 0.28564 1.00000
  Pd2 Pd 0.45144 0.53166 0.71436 1.00000
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