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Ca2HPdPt

Alexandria ALEX

Alex-ID: agm007633602 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca2HPdPt
Alex-ID
agm007633602
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
197.28
ų
Cell a
4.2894
Å
Cell b
5.9683
Å
Cell c
8.1939
Å
α angle
70.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HPdPt
Ca
4.00 · 40.0%
H
2.00 · 20.0%
Pd
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.6880
eV/atom
Corrected total energy
-43.9292
eV
Raw total energy
-43.9292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Ca4(H2Pt)3 Ca3Pt2 CaPd2 CaH2

Computed at

2024-04-22 10:04:45.576316

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: agm007633602).

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 agm007633602
data_agm007633602
_cell_length_a     4.28939
_cell_length_b     5.96831
_cell_length_c     8.19385
_cell_angle_alpha  70.13572
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.28494
_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 0.78419 0.40964 1.00000
  Ca2 Ca 0.25000 0.76342 0.93715 1.00000
  Ca3 Ca 0.75000 0.21581 0.59036 1.00000
  Ca4 Ca 0.75000 0.23658 0.06285 1.00000
  H1 H 0.75000 0.86691 0.03768 1.00000
  H2 H 0.25000 0.13309 0.96232 1.00000
  Pd1 Pd 0.75000 0.67540 0.68713 1.00000
  Pd2 Pd 0.25000 0.32460 0.31287 1.00000
  Pt1 Pt 0.75000 0.62382 0.21134 1.00000
  Pt2 Pt 0.25000 0.37618 0.78866 1.00000
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