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CrH4Pt

Alexandria ALEX

Alex-ID: agm007363312 · Space group: Cm (#8)

Basic Information

Formula
CrH4Pt
Alex-ID
agm007363312
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.37
ų
Cell a
4.6689
Å
Cell b
4.6669
Å
Cell c
5.3621
Å
α angle
100.22
°
β angle
101.61
°
γ angle
91.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrH4Pt
Cr
2.00 · 16.7%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
0.0139
eV/atom
Corrected total energy
-57.1744
eV
Raw total energy
-57.1744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
2.9971
Total magnetisation
7.8789
μB

Additional Information

Prototype ID

ABC4_450_spg2

Decomposition

Cr3Pt5 H10Pt CrH

Computed at

2025-05-27 16:27:15

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: agm007363312).

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 agm007363312
data_agm007363312
_cell_length_a     4.66888
_cell_length_b     4.66687
_cell_length_c     5.36205
_cell_angle_alpha  100.22122
_cell_angle_beta   101.60564
_cell_angle_gamma  91.72250
_cell_volume       112.36677
_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 0.74515 0.71876 0.50436 1.00000
  Cr2 Cr 0.25732 0.20250 0.50428 1.00000
  H1 H 0.44041 0.40006 0.24380 1.00000
  H2 H 0.56774 0.52567 0.76278 1.00000
  H3 H 0.44624 0.91623 0.27386 1.00000
  H4 H 0.55530 0.01870 0.77012 1.00000
  H5 H 0.92515 0.89120 0.24271 1.00000
  H6 H 0.07870 0.52622 0.75511 1.00000
  H7 H 0.91981 0.36841 0.17306 1.00000
  H8 H 0.06482 0.01573 0.76212 1.00000
  Pt1 Pt 0.18090 0.64322 0.23805 1.00000
  Pt2 Pt 0.81845 0.27329 0.76975 1.00000
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