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TmZn2H8Pt

Alexandria ALEX

Alex-ID: agm007234670 · Space group: C2/m (#12)

Basic Information

Formula
TmZn2H8Pt
Alex-ID
agm007234670
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.42
ų
Cell a
4.2098
Å
Cell b
5.7840
Å
Cell c
6.3994
Å
α angle
74.76
°
β angle
70.86
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZn2H8Pt
Tm
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.1797
eV/atom
Corrected total energy
-41.1903
eV
Raw total energy
-41.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.0494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_206_spg12

Decomposition

Zn2Pt TmH3 H2

Computed at

2025-05-28 06:08:04

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: agm007234670).

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 agm007234670
data_agm007234670
_cell_length_a     4.20980
_cell_length_b     5.78396
_cell_length_c     6.39942
_cell_angle_alpha  74.75548
_cell_angle_beta   70.85519
_cell_angle_gamma  89.88992
_cell_volume       141.41505
_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 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.30169 0.50073 0.39637 1.00000
  Zn2 Zn 0.69831 0.49927 0.60363 1.00000
  H1 H 0.79532 0.20298 0.87161 1.00000
  H2 H 0.33203 0.20266 0.87280 1.00000
  H3 H 0.88468 0.10541 0.22939 1.00000
  H4 H 0.20468 0.79702 0.12839 1.00000
  H5 H 0.66797 0.79734 0.12720 1.00000
  H6 H 0.11532 0.89459 0.77061 1.00000
  H7 H 0.41885 0.40133 0.16317 1.00000
  H8 H 0.58115 0.59867 0.83683 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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