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Ca2H7Pt

Alexandria ALEX

Alex-ID: agm006195366 · Space group: R-3m (#166)

Basic Information

Formula
Ca2H7Pt
Alex-ID
agm006195366
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.05
ų
Cell a
4.8798
Å
Cell b
4.8796
Å
Cell c
7.3073
Å
α angle
109.49
°
β angle
70.51
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2H7Pt
H
7.00 · 70.0%
Ca
2.00 · 20.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.5012
eV/atom
Corrected total energy
-37.7827
eV
Raw total energy
-37.7827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

CaH4Pt CaH2 CaH6Pt

Computed at

2023-10-28 06:20:05

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: agm006195366).

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 agm006195366
data_agm006195366
_cell_length_a     4.87977
_cell_length_b     4.87962
_cell_length_c     7.30734
_cell_angle_alpha  109.48728
_cell_angle_beta   70.50556
_cell_angle_gamma  120.00192
_cell_volume       139.05162
_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
  H1 H 0.09521 0.73951 0.13677 1.00000
  H2 H 0.85128 0.97204 0.85686 1.00000
  H3 H 0.35709 0.47789 0.85694 1.00000
  H4 H 0.09535 0.23355 0.13654 1.00000
  H5 H 0.47322 0.85548 0.49682 1.00000
  H6 H 0.58939 0.23364 0.13668 1.00000
  H7 H 0.85115 0.47798 0.85708 1.00000
  Ca1 Ca 0.37057 0.95851 0.80476 1.00000
  Ca2 Ca 0.57589 0.75302 0.18889 1.00000
  Pt1 Pt 0.97324 0.35577 0.99681 1.00000
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