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Ca2NiH6Pt

Alexandria ALEX

Alex-ID: agm008149093 · Space group: R-3m (#166)

Basic Information

Formula
Ca2NiH6Pt
Alex-ID
agm008149093
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.34
ų
Cell a
9.6688
Å
Cell b
9.6688
Å
Cell c
9.6688
Å
α angle
30.34
°
β angle
30.34
°
γ angle
30.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NiH6Pt
Ca
4.00 · 20.0%
Ni
2.00 · 10.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.5066
eV/atom
Corrected total energy
-80.7606
eV
Raw total energy
-80.7606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
3.4049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_594_spg166

Decomposition

CaH3Pt CaNiH3

Computed at

2024-02-09 11:56:20

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: agm008149093).

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 agm008149093
data_agm008149093
_cell_length_a     9.66880
_cell_length_b     9.66880
_cell_length_c     9.66880
_cell_angle_alpha  30.33561
_cell_angle_beta   30.33561
_cell_angle_gamma  30.33561
_cell_volume       204.34079
_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
  Ca1 Ca 0.11918 0.11918 0.11918 1.00000
  Ca2 Ca 0.88082 0.88082 0.88082 1.00000
  Ca3 Ca 0.29360 0.29360 0.29360 1.00000
  Ca4 Ca 0.70640 0.70640 0.70640 1.00000
  Ni1 Ni 0.40800 0.40800 0.40800 1.00000
  Ni2 Ni 0.59200 0.59200 0.59200 1.00000
  H1 H 0.15045 0.60012 0.60012 1.00000
  H2 H 0.60012 0.60012 0.15045 1.00000
  H3 H 0.60012 0.15045 0.60012 1.00000
  H4 H 0.84955 0.39988 0.39988 1.00000
  H5 H 0.39988 0.39988 0.84955 1.00000
  H6 H 0.39988 0.84955 0.39988 1.00000
  H7 H 0.30780 0.78595 0.78595 1.00000
  H8 H 0.78595 0.78595 0.30780 1.00000
  H9 H 0.78595 0.30780 0.78595 1.00000
  H10 H 0.69220 0.21405 0.21405 1.00000
  H11 H 0.21405 0.21405 0.69220 1.00000
  H12 H 0.21405 0.69220 0.21405 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
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