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TmCu2H8Pt3

Alexandria ALEX

Alex-ID: agm006704591 · Space group: Imm2 (#44)

Basic Information

Formula
TmCu2H8Pt3
Alex-ID
agm006704591
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
153.74
ų
Cell a
7.0997
Å
Cell b
7.0997
Å
Cell c
4.6808
Å
α angle
70.99
°
β angle
70.99
°
γ angle
44.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu2H8Pt3
Tm
1.00 · 7.1%
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-0.2012
eV/atom
Corrected total energy
-59.7904
eV
Raw total energy
-59.7904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_391_spg44

Decomposition

Tm3H2Pt9 TmH3Pt Tm(H3Pt)4 Cu

Computed at

2024-02-24 23:34:22

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: agm006704591).

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 agm006704591
data_agm006704591
_cell_length_a     7.09968
_cell_length_b     7.09968
_cell_length_c     4.68076
_cell_angle_alpha  70.98852
_cell_angle_beta   70.98852
_cell_angle_gamma  44.10968
_cell_volume       153.74139
_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 0.88911 0.88911 0.97108 1.00000
  Cu1 Cu 0.29013 0.29013 0.06281 1.00000
  Cu2 Cu 0.42689 0.42689 0.43181 1.00000
  H1 H 0.19370 0.19370 0.42107 1.00000
  H2 H 0.72704 0.72704 0.87195 1.00000
  H3 H 0.19411 0.19411 0.89501 1.00000
  H4 H 0.29332 0.73408 0.10307 1.00000
  H5 H 0.73408 0.29332 0.10307 1.00000
  H6 H 0.29218 0.73326 0.59004 1.00000
  H7 H 0.73326 0.29218 0.59004 1.00000
  H8 H 0.72433 0.72433 0.38140 1.00000
  Pt1 Pt 0.99066 0.49211 0.61062 1.00000
  Pt2 Pt 0.49211 0.99066 0.61062 1.00000
  Pt3 Pt 0.50818 0.50818 0.85148 1.00000
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