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Cd2Ge3H2Pt5

Alexandria ALEX

Alex-ID: agm006396805 · Space group: P1 (#1)

Basic Information

Formula
Cd2Ge3H2Pt5
Alex-ID
agm006396805
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.90
ų
Cell a
4.9948
Å
Cell b
5.3139
Å
Cell c
7.9764
Å
α angle
72.79
°
β angle
96.33
°
γ angle
97.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ge3H2Pt5
Cd
2.00 · 16.7%
Ge
3.00 · 25.0%
H
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
-0.1819
eV/atom
Corrected total energy
-54.8015
eV
Raw total energy
-54.8015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1899
eV
DOS at Fermi level
2.5813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_38_spg1

Decomposition

CdHPt GePt

Computed at

2024-02-27 00:17:30

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: agm006396805).

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 agm006396805
data_agm006396805
_cell_length_a     4.99477
_cell_length_b     5.31386
_cell_length_c     7.97641
_cell_angle_alpha  72.78970
_cell_angle_beta   96.33177
_cell_angle_gamma  97.55963
_cell_volume       199.89939
_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
  Cd1 Cd 0.72140 0.02475 0.40857 1.00000
  Cd2 Cd 0.28315 0.05354 0.61935 1.00000
  Ge1 Ge 0.18032 0.64839 0.32566 1.00000
  Ge2 Ge 0.90968 0.43218 0.69990 1.00000
  Ge3 Ge 0.83276 0.96150 0.06754 1.00000
  H1 H 0.40061 0.50964 0.86029 1.00000
  H2 H 0.41458 0.19171 0.08095 1.00000
  Pt1 Pt 0.66007 0.55806 0.30795 1.00000
  Pt2 Pt 0.41863 0.56128 0.63312 1.00000
  Pt3 Pt 0.18547 0.20615 0.22615 1.00000
  Pt4 Pt 0.80869 0.92997 0.77280 1.00000
  Pt5 Pt 0.68464 0.42282 0.99771 1.00000
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