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Tm2Cd(H4Pt)3

Alexandria ALEX

Alex-ID: agm006597948 · Space group: C2 (#5)

Basic Information

Formula
Tm2Cd(H4Pt)3
Alex-ID
agm006597948
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
196.29
ų
Cell a
4.8015
Å
Cell b
6.8281
Å
Cell c
6.9728
Å
α angle
59.33
°
β angle
86.60
°
γ angle
88.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Cd(H4Pt)3
Tm
2.00 · 11.1%
Cd
1.00 · 5.6%
H
12.00 · 66.7%
Pt
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.3450
eV/atom
Corrected total energy
-73.2178
eV
Raw total energy
-73.2178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0861
eV
DOS at Fermi level
4.1119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_393_spg12

Decomposition

CdH6Pt TmH3Pt

Computed at

2024-02-26 10:34:46

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: agm006597948).

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 agm006597948
data_agm006597948
_cell_length_a     4.80153
_cell_length_b     6.82813
_cell_length_c     6.97275
_cell_angle_alpha  59.33243
_cell_angle_beta   86.59506
_cell_angle_gamma  88.20746
_cell_volume       196.28531
_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 0.00040 0.15787 0.65727 1.00000
  Tm2 Tm 0.99957 0.82554 0.32245 1.00000
  Cd1 Cd 0.00114 0.42964 0.02307 1.00000
  H1 H 0.60204 0.68446 0.57585 1.00000
  H2 H 0.83947 0.86692 0.00247 1.00000
  H3 H 0.82500 0.48522 0.37814 1.00000
  H4 H 0.50242 0.02976 0.22076 1.00000
  H5 H 0.81485 0.07441 0.41606 1.00000
  H6 H 0.39926 0.68510 0.21216 1.00000
  H7 H 0.41964 0.25863 0.44172 1.00000
  H8 H 0.18525 0.07640 0.98204 1.00000
  H9 H 0.17417 0.48578 0.60883 1.00000
  H10 H 0.49662 0.89517 0.78853 1.00000
  H11 H 0.15980 0.86883 0.59919 1.00000
  H12 H 0.58092 0.25858 0.77219 1.00000
  Pt1 Pt 0.49967 0.48438 0.49429 1.00000
  Pt2 Pt 0.48764 0.96651 0.50673 1.00000
  Pt3 Pt 0.51213 0.96679 0.99824 1.00000
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