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GeH2Pt

Alexandria ALEX

Alex-ID: agm090203301 · Space group: Pnma (#62)

Basic Information

Formula
GeH2Pt
Alex-ID
agm090203301
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
191.12
ų
Cell a
3.8550
Å
Cell b
5.1149
Å
Cell c
10.4642
Å
α angle
90.00
°
β angle
112.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH2Pt
Ge
4.00 · 25.0%
H
8.00 · 50.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2310
eV/atom
Formation energy
-0.0034
eV/atom
Corrected total energy
-68.7933
eV
Raw total energy
-68.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
2.3098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

H10Pt GeH8 GePt

Computed at

2025-05-27 14:57:03

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: agm090203301).

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 agm090203301
data_agm090203301
_cell_length_a     3.85497
_cell_length_b     5.11487
_cell_length_c     10.46424
_cell_angle_alpha  90.00000
_cell_angle_beta   112.13755
_cell_angle_gamma  90.00000
_cell_volume       191.11980
_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
  Ge1 Ge 0.17513 0.04413 0.92340 1.00000
  Ge2 Ge 0.82681 0.45572 0.07745 1.00000
  Ge3 Ge 0.17513 0.95587 0.42340 1.00000
  Ge4 Ge 0.82681 0.54428 0.57745 1.00000
  H1 H 0.18806 0.74074 0.93756 1.00000
  H2 H 0.81400 0.75914 0.06338 1.00000
  H3 H 0.18806 0.25926 0.43756 1.00000
  H4 H 0.81400 0.24086 0.56338 1.00000
  H5 H 0.41280 0.11398 0.66223 1.00000
  H6 H 0.58910 0.38605 0.33864 1.00000
  H7 H 0.41280 0.88602 0.16223 1.00000
  H8 H 0.58910 0.61395 0.83864 1.00000
  Pt1 Pt 0.42793 0.22345 0.17590 1.00000
  Pt2 Pt 0.57407 0.27649 0.82501 1.00000
  Pt3 Pt 0.42793 0.77655 0.67590 1.00000
  Pt4 Pt 0.57407 0.72351 0.32501 1.00000
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