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CaPm(H3Pt)2

Alexandria ALEX

Alex-ID: agm007471024 · Space group: C2/c (#15)

Basic Information

Formula
CaPm(H3Pt)2
Alex-ID
agm007471024
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
223.39
ų
Cell a
6.2146
Å
Cell b
6.2146
Å
Cell c
6.2760
Å
α angle
78.71
°
β angle
101.29
°
γ angle
76.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm(H3Pt)2
Ca
2.00 · 10.0%
Pm
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.6465
eV/atom
Corrected total energy
-89.6644
eV
Raw total energy
-89.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

CaH4Pt PmH3Pt PmH3 PmPt2

Computed at

2025-03-01 04:35:56

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: agm007471024).

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 agm007471024
data_agm007471024
_cell_length_a     6.21460
_cell_length_b     6.21460
_cell_length_c     6.27600
_cell_angle_alpha  78.70684
_cell_angle_beta   101.29316
_cell_angle_gamma  76.33494
_cell_volume       223.38656
_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 0.58543 0.58543 0.75000 1.00000
  Ca2 Ca 0.41457 0.41457 0.25000 1.00000
  Pm1 Pm 0.15563 0.15563 0.75000 1.00000
  Pm2 Pm 0.84437 0.84437 0.25000 1.00000
  H1 H 0.56176 0.91812 0.88053 1.00000
  H2 H 0.91812 0.56176 0.61947 1.00000
  H3 H 0.43824 0.08188 0.11947 1.00000
  H4 H 0.08188 0.43824 0.38053 1.00000
  H5 H 0.83444 0.20384 0.98858 1.00000
  H6 H 0.20384 0.83444 0.51142 1.00000
  H7 H 0.16556 0.79616 0.01142 1.00000
  H8 H 0.79616 0.16556 0.48858 1.00000
  H9 H 0.45564 0.29437 0.63049 1.00000
  H10 H 0.29437 0.45564 0.86951 1.00000
  H11 H 0.54436 0.70563 0.36951 1.00000
  H12 H 0.70563 0.54436 0.13049 1.00000
  Pt1 Pt 0.94514 0.32082 0.18938 1.00000
  Pt2 Pt 0.32082 0.94514 0.31062 1.00000
  Pt3 Pt 0.05486 0.67918 0.81062 1.00000
  Pt4 Pt 0.67918 0.05486 0.68938 1.00000
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