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TmNi2H7Pt2

Alexandria ALEX

Alex-ID: agm006708263 · Space group: Immm (#71)

Basic Information

Formula
TmNi2H7Pt2
Alex-ID
agm006708263
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
103.62
ų
Cell a
8.2813
Å
Cell b
8.2813
Å
Cell c
8.2813
Å
α angle
154.74
°
β angle
154.65
°
γ angle
36.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNi2H7Pt2
Tm
1.00 · 8.3%
Ni
2.00 · 16.7%
H
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.2814
eV/atom
Corrected total energy
-54.2699
eV
Raw total energy
-54.2699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.2688
Total magnetisation
0.1929
μB

Additional Information

Prototype ID

AB2C2D7_360_spg44

Decomposition

Tm(NiH3)2 Tm(H3Pt)4 NiH TmPt3

Computed at

2024-02-24 19:35:17

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: agm006708263).

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 agm006708263
data_agm006708263
_cell_length_a     8.28129
_cell_length_b     8.28129
_cell_length_c     8.28129
_cell_angle_alpha  154.73940
_cell_angle_beta   154.65313
_cell_angle_gamma  36.08843
_cell_volume       103.62014
_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
  Ni1 Ni 0.74837 0.74837 0.00000 1.00000
  Ni2 Ni 0.25163 0.25163 0.00000 1.00000
  H1 H 0.62895 0.62895 0.00000 1.00000
  H2 H 0.74290 0.24290 0.50000 1.00000
  H3 H 0.88184 0.88184 0.00000 1.00000
  H4 H 0.37105 0.37105 0.00000 1.00000
  H5 H 0.25710 0.75710 0.50000 1.00000
  H6 H 0.11816 0.11816 0.00000 1.00000
  H7 H 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.11265 0.61265 0.50000 1.00000
  Pt2 Pt 0.88735 0.38735 0.50000 1.00000
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