Navigation

HEAS Data Platform · Materials Science Database

Ca2HPt2

Alexandria ALEX

Alex-ID: agm007633608 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca2HPt2
Alex-ID
agm007633608
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
195.30
ų
Cell a
4.3026
Å
Cell b
5.9344
Å
Cell c
8.1438
Å
α angle
69.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HPt2
Ca
4.00 · 40.0%
H
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.7555
eV/atom
Corrected total energy
-46.3944
eV
Raw total energy
-46.3944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4198_spg63

Decomposition

Ca2Pt3 Ca4(H2Pt)3 Ca3Pt2

Computed at

2024-05-04 04:33:18.927299

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: agm007633608).

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 agm007633608
data_agm007633608
_cell_length_a     4.30264
_cell_length_b     5.93438
_cell_length_c     8.14379
_cell_angle_alpha  69.91926
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.29865
_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 0.25000 0.79338 0.41442 1.00000
  Ca2 Ca 0.25000 0.76385 0.93095 1.00000
  Ca3 Ca 0.75000 0.20662 0.58558 1.00000
  Ca4 Ca 0.75000 0.23615 0.06905 1.00000
  H1 H 0.75000 0.87389 0.03204 1.00000
  H2 H 0.25000 0.12611 0.96796 1.00000
  Pt1 Pt 0.75000 0.63347 0.20761 1.00000
  Pt2 Pt 0.25000 0.36653 0.79239 1.00000
  Pt3 Pt 0.75000 0.66222 0.69068 1.00000
  Pt4 Pt 0.25000 0.33778 0.30932 1.00000
Get direct link