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TmV(H3Pt)2

Alexandria ALEX

Alex-ID: agm007670832 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TmV(H3Pt)2
Alex-ID
agm007670832
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.32
ų
Cell a
4.2685
Å
Cell b
5.3617
Å
Cell c
5.1974
Å
α angle
107.73
°
β angle
91.61
°
γ angle
118.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmV(H3Pt)2
Tm
1.00 · 10.0%
V
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
-0.2820
eV/atom
Corrected total energy
-48.0248
eV
Raw total energy
-48.0248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
4.3378
Total magnetisation
2.3634
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

Tm3H2Pt9 TmH3Pt Tm(H3Pt)4 VH2

Computed at

2024-03-05 19:53:48.805866

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: agm007670832).

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 agm007670832
data_agm007670832
_cell_length_a     4.26852
_cell_length_b     5.36172
_cell_length_c     5.19744
_cell_angle_alpha  107.73334
_cell_angle_beta   91.60505
_cell_angle_gamma  118.58446
_cell_volume       97.31992
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.60357 0.72598 0.70201 1.00000
  H2 H 0.76543 0.46098 0.86438 1.00000
  H3 H 0.89059 0.84455 0.28607 1.00000
  H4 H 0.39643 0.27402 0.29799 1.00000
  H5 H 0.23457 0.53902 0.13562 1.00000
  H6 H 0.10941 0.15545 0.71393 1.00000
  Pt1 Pt 0.18321 0.57981 0.78206 1.00000
  Pt2 Pt 0.81679 0.42019 0.21794 1.00000
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