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CaH4Pt

Alexandria ALEX

Alex-ID: agm005771330 · Space group: Immm (#71)

Basic Information

Formula
CaH4Pt
Alex-ID
agm005771330
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
64.34
ų
Cell a
3.9168
Å
Cell b
4.6162
Å
Cell c
4.6163
Å
α angle
62.47
°
β angle
65.00
°
γ angle
65.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH4Pt
Ca
1.00 · 16.7%
H
4.00 · 66.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.5635
eV/atom
Corrected total energy
-24.4301
eV
Raw total energy
-24.4301
eV

Electronic Structure

Indirect band gap
1.3923
eV
Direct band gap
1.9545
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1697_spg71

Decomposition

CaH4Pt

Computed at

2023-07-10 00:01:27.301231

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: agm005771330).

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 agm005771330
data_agm005771330
_cell_length_a     3.91677
_cell_length_b     4.61621
_cell_length_c     4.61625
_cell_angle_alpha  62.46657
_cell_angle_beta   64.99571
_cell_angle_gamma  64.99715
_cell_volume       64.33685
_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 0.00185 0.50274 0.49873 1.00000
  H1 H 0.66938 0.08402 0.58361 1.00000
  H2 H 0.33434 0.92141 0.41378 1.00000
  H3 H 0.33431 0.41779 0.91739 1.00000
  H4 H 0.66938 0.58762 0.08002 1.00000
  Pt1 Pt 0.50192 0.00270 0.99869 1.00000
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