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CrIn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007307374 · Space group: P-1 (#2)

Basic Information

Formula
CrIn(H4Pt)2
Alex-ID
agm007307374
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.29
ų
Cell a
4.5188
Å
Cell b
4.6675
Å
Cell c
6.7010
Å
α angle
104.87
°
β angle
87.21
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIn(H4Pt)2
Cr
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-50.1248
eV
Raw total energy
-50.1248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.6841
Total magnetisation
3.4110
μB

Additional Information

Prototype ID

ABC2D8_263_spg2

Decomposition

In2Pt3 CrH H10Pt InPt

Computed at

2024-02-08 18:15:04

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: agm007307374).

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 agm007307374
data_agm007307374
_cell_length_a     4.51880
_cell_length_b     4.66752
_cell_length_c     6.70102
_cell_angle_alpha  104.86522
_cell_angle_beta   87.21419
_cell_angle_gamma  120.37810
_cell_volume       117.29073
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  H1 H 0.71025 0.09460 0.16649 1.00000
  H2 H 0.41184 0.43387 0.13659 1.00000
  H3 H 0.10284 0.73250 0.11597 1.00000
  H4 H 0.28975 0.90540 0.83351 1.00000
  H5 H 0.58816 0.56613 0.86341 1.00000
  H6 H 0.89716 0.26750 0.88403 1.00000
  H7 H 0.86801 0.47664 0.60589 1.00000
  H8 H 0.13199 0.52336 0.39411 1.00000
  Pt1 Pt 0.58424 0.21554 0.72428 1.00000
  Pt2 Pt 0.41576 0.78446 0.27572 1.00000
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