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CaPr(H3Pt)2

Alexandria ALEX

Alex-ID: agm004945971 · Space group: C2/c (#15)

Basic Information

Formula
CaPr(H3Pt)2
Alex-ID
agm004945971
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
240.07
ų
Cell a
6.1599
Å
Cell b
6.1599
Å
Cell c
7.0047
Å
α angle
102.93
°
β angle
102.93
°
γ angle
104.13
°

Composition

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

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.6060
eV/atom
Corrected total energy
-88.9205
eV
Raw total energy
-88.9205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0979
eV
DOS at Fermi level
5.6284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_882_spg15

Decomposition

CaPr(H3Pt)2

Computed at

2022-07-23 12:03:03.908700

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: agm004945971).

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 agm004945971
data_agm004945971
_cell_length_a     6.15990
_cell_length_b     6.15990
_cell_length_c     7.00474
_cell_angle_alpha  102.93208
_cell_angle_beta   102.93208
_cell_angle_gamma  104.12672
_cell_volume       240.06866
_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 0.15707 0.84293 0.25000 1.00000
  Ca2 Ca 0.84293 0.15707 0.75000 1.00000
  Pr1 Pr 0.58456 0.41544 0.25000 1.00000
  Pr2 Pr 0.41544 0.58456 0.75000 1.00000
  H1 H 0.93125 0.42444 0.12401 1.00000
  H2 H 0.57556 0.06875 0.37599 1.00000
  H3 H 0.06875 0.57556 0.87599 1.00000
  H4 H 0.42444 0.93125 0.62401 1.00000
  H5 H 0.20582 0.17667 0.98506 1.00000
  H6 H 0.82333 0.79418 0.51494 1.00000
  H7 H 0.79418 0.82333 0.01494 1.00000
  H8 H 0.17667 0.20582 0.48506 1.00000
  H9 H 0.30740 0.56412 0.39048 1.00000
  H10 H 0.43588 0.69260 0.10952 1.00000
  H11 H 0.69260 0.43588 0.60952 1.00000
  H12 H 0.56412 0.30740 0.89048 1.00000
  Pt1 Pt 0.32482 0.06322 0.81122 1.00000
  Pt2 Pt 0.93678 0.67518 0.68878 1.00000
  Pt3 Pt 0.67518 0.93678 0.18878 1.00000
  Pt4 Pt 0.06322 0.32482 0.31122 1.00000
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