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TmTi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007609784 · Space group: P1 (#1)

Basic Information

Formula
TmTi(H4Pd)2
Alex-ID
agm007609784
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.61
ų
Cell a
4.9567
Å
Cell b
4.3857
Å
Cell c
5.5082
Å
α angle
89.84
°
β angle
109.71
°
γ angle
116.21
°

Composition

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

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.3340
eV/atom
Corrected total energy
-52.6785
eV
Raw total energy
-52.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

H4Pd TmH3 Tm(HPd)4 TiH2

Computed at

2025-05-27 08:54:54

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: agm007609784).

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 agm007609784
data_agm007609784
_cell_length_a     4.95671
_cell_length_b     4.38573
_cell_length_c     5.50816
_cell_angle_alpha  89.83958
_cell_angle_beta   109.71467
_cell_angle_gamma  116.20964
_cell_volume       99.60624
_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 0.08808 0.57637 0.53609 1.00000
  Ti1 Ti 0.02235 0.04818 0.99270 1.00000
  H1 H 0.14410 0.10391 0.68668 1.00000
  H2 H 0.66742 0.68313 0.68948 1.00000
  H3 H 0.81556 0.70514 0.17898 1.00000
  H4 H 0.70880 0.10959 0.68767 1.00000
  H5 H 0.30747 0.98072 0.30035 1.00000
  H6 H 0.07666 0.59342 0.94536 1.00000
  H7 H 0.80482 0.18832 0.16523 1.00000
  H8 H 0.29834 0.39857 0.29755 1.00000
  Pd1 Pd 0.58111 0.33216 0.85782 1.00000
  Pd2 Pd 0.48529 0.78051 0.16208 1.00000
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