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TmMg(H4Pd)2

Alexandria ALEX

Alex-ID: agm007459934 · Space group: P-1 (#2)

Basic Information

Formula
TmMg(H4Pd)2
Alex-ID
agm007459934
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.46
ų
Cell a
4.5559
Å
Cell b
4.8127
Å
Cell c
5.8836
Å
α angle
105.36
°
β angle
92.91
°
γ angle
112.27
°

Composition

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

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.2809
eV/atom
Corrected total energy
-45.7402
eV
Raw total energy
-45.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_376_spg2

Decomposition

TmH3 Mg(HPd)2 H2

Computed at

2025-05-27 08:07:02

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: agm007459934).

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 agm007459934
data_agm007459934
_cell_length_a     4.55591
_cell_length_b     4.81275
_cell_length_c     5.88364
_cell_angle_alpha  105.36274
_cell_angle_beta   92.91255
_cell_angle_gamma  112.26631
_cell_volume       113.45706
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.99023 0.19404 0.72556 1.00000
  H2 H 0.44644 0.66984 0.12955 1.00000
  H3 H 0.00977 0.80596 0.27444 1.00000
  H4 H 0.55356 0.33016 0.87045 1.00000
  H5 H 0.83709 0.24600 0.27101 1.00000
  H6 H 0.16291 0.75400 0.72899 1.00000
  H7 H 0.32125 0.26000 0.30391 1.00000
  H8 H 0.67875 0.74000 0.69609 1.00000
  Pd1 Pd 0.65599 0.47846 0.21984 1.00000
  Pd2 Pd 0.34401 0.52154 0.78016 1.00000
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