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Cr2H5Pt2

Alexandria ALEX

Alex-ID: agm007128933 · Space group: Imma (#74)

Basic Information

Formula
Cr2H5Pt2
Alex-ID
agm007128933
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
156.86
ų
Cell a
7.2555
Å
Cell b
7.2555
Å
Cell c
7.2555
Å
α angle
140.93
°
β angle
138.89
°
γ angle
58.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2H5Pt2
Cr
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2158
eV/atom
Formation energy
0.0942
eV/atom
Corrected total energy
-93.5473
eV
Raw total energy
-93.5473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
5.7238
Total magnetisation
13.5761
μB

Additional Information

Prototype ID

A2B2C5_562_spg46

Decomposition

Cr3Pt5 H10Pt CrH

Computed at

2024-01-27 16:25:00.809456

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: agm007128933).

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 agm007128933
data_agm007128933
_cell_length_a     7.25545
_cell_length_b     7.25545
_cell_length_c     7.25545
_cell_angle_alpha  140.93452
_cell_angle_beta   138.88921
_cell_angle_gamma  58.00361
_cell_volume       156.85836
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.32495 0.25000 0.07495 1.00000
  Cr4 Cr 0.67505 0.75000 0.92505 1.00000
  H1 H 0.19296 0.19296 0.50000 1.00000
  H2 H 0.80704 0.30704 0.00000 1.00000
  H3 H 0.19296 0.69296 0.00000 1.00000
  H4 H 0.80704 0.80704 0.50000 1.00000
  H5 H 0.34653 0.11825 0.22828 1.00000
  H6 H 0.65347 0.88175 0.77172 1.00000
  H7 H 0.38996 0.61825 0.77172 1.00000
  H8 H 0.61004 0.38175 0.22828 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.07095 0.64050 0.43045 1.00000
  Pt2 Pt 0.92905 0.35950 0.56955 1.00000
  Pt3 Pt 0.71005 0.14050 0.56955 1.00000
  Pt4 Pt 0.28995 0.85950 0.43045 1.00000
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