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Tm3H2Pd9

Alexandria ALEX

Alex-ID: agm006370592 · Space group: P-3m1 (#164)

Basic Information

Formula
Tm3H2Pd9
Alex-ID
agm006370592
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
209.64
ų
Cell a
5.8249
Å
Cell b
5.8249
Å
Cell c
7.1345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3H2Pd9
Tm
3.00 · 21.4%
H
2.00 · 14.3%
Pd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8550
eV/atom
Corrected total energy
-78.6000
eV
Raw total energy
-78.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Tm3H2Pd9

Computed at

2024-12-05 06:05:44

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: agm006370592).

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 agm006370592
data_agm006370592
_cell_length_a     5.82486
_cell_length_b     5.82486
_cell_length_c     7.13453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       209.63641
_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 0.66667 0.33333 0.66563 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.33333 0.66667 0.33437 1.00000
  H1 H 0.66667 0.33333 0.20883 1.00000
  H2 H 0.33333 0.66667 0.79117 1.00000
  Pd1 Pd 0.16487 0.83513 0.66650 1.00000
  Pd2 Pd 0.16487 0.32973 0.66650 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.83513 0.67027 0.33350 1.00000
  Pd5 Pd 0.32973 0.16487 0.33350 1.00000
  Pd6 Pd 0.67027 0.83513 0.66650 1.00000
  Pd7 Pd 0.83513 0.16487 0.33350 1.00000
  Pd8 Pd 0.00000 0.50000 0.00000 1.00000
  Pd9 Pd 0.50000 0.00000 0.00000 1.00000
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