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Cr3H6Pt

Alexandria ALEX

Alex-ID: agm073034855 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cr3H6Pt
Alex-ID
agm073034855
Elements
3
Sites
20
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
135.30
ų
Cell a
5.5790
Å
Cell b
5.5790
Å
Cell c
5.0195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3H6Pt
Cr
6.00 · 30.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.3058
eV/atom
Formation energy
0.2084
eV/atom
Corrected total energy
-104.6258
eV
Raw total energy
-104.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2185
Total magnetisation
1.6212
μB

Additional Information

Prototype ID

AB3C6_2752_spg194

Decomposition

Cr3Pt5 H10Pt CrH

Computed at

2024-10-28 23:43:37

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: agm073034855).

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 agm073034855
data_agm073034855
_cell_length_a     5.57900
_cell_length_b     5.57900
_cell_length_c     5.01952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       135.30231
_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 0.18202 0.36404 0.75000 1.00000
  Cr2 Cr 0.81798 0.63596 0.25000 1.00000
  Cr3 Cr 0.81798 0.18202 0.25000 1.00000
  Cr4 Cr 0.18202 0.81798 0.75000 1.00000
  Cr5 Cr 0.63596 0.81798 0.75000 1.00000
  Cr6 Cr 0.36404 0.18202 0.25000 1.00000
  H1 H 0.14640 0.29280 0.08843 1.00000
  H2 H 0.85360 0.70720 0.91157 1.00000
  H3 H 0.85360 0.14640 0.58843 1.00000
  H4 H 0.14640 0.85360 0.41157 1.00000
  H5 H 0.70720 0.85360 0.08843 1.00000
  H6 H 0.29280 0.14640 0.91157 1.00000
  H7 H 0.85360 0.70720 0.58843 1.00000
  H8 H 0.14640 0.29280 0.41157 1.00000
  H9 H 0.14640 0.85360 0.08843 1.00000
  H10 H 0.85360 0.14640 0.91157 1.00000
  H11 H 0.29280 0.14640 0.58843 1.00000
  H12 H 0.70720 0.85360 0.41157 1.00000
  Pt1 Pt 0.33333 0.66667 0.25000 1.00000
  Pt2 Pt 0.66667 0.33333 0.75000 1.00000
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