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CaFeH6Pt

Alexandria ALEX

Alex-ID: agm007016126 · Space group: Imma (#74)

Basic Information

Formula
CaFeH6Pt
Alex-ID
agm007016126
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
153.44
ų
Cell a
6.0052
Å
Cell b
6.0052
Å
Cell c
6.0052
Å
α angle
124.67
°
β angle
113.42
°
γ angle
91.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFeH6Pt
Ca
2.00 · 11.1%
Fe
2.00 · 11.1%
H
12.00 · 66.7%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1961
eV/atom
Formation energy
-0.2497
eV/atom
Corrected total energy
-76.4773
eV
Raw total energy
-76.4773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
4.5098
Total magnetisation
2.8555
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CaH6Pt Fe

Computed at

2024-01-27 22:56:15.288144

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: agm007016126).

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 agm007016126
data_agm007016126
_cell_length_a     6.00522
_cell_length_b     6.00522
_cell_length_c     6.00522
_cell_angle_alpha  124.67289
_cell_angle_beta   113.42295
_cell_angle_gamma  91.92516
_cell_volume       153.44370
_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 0.64509 0.89509 0.75000 1.00000
  Ca2 Ca 0.35491 0.10491 0.25000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  H1 H 0.65911 0.40911 0.25000 1.00000
  H2 H 0.09733 0.84733 0.25000 1.00000
  H3 H 0.07868 0.86981 0.69482 1.00000
  H4 H 0.67499 0.38386 0.80518 1.00000
  H5 H 0.07868 0.38386 0.20887 1.00000
  H6 H 0.67499 0.86981 0.29113 1.00000
  H7 H 0.34089 0.59089 0.75000 1.00000
  H8 H 0.90267 0.15267 0.75000 1.00000
  H9 H 0.92132 0.13019 0.30518 1.00000
  H10 H 0.32501 0.61614 0.19482 1.00000
  H11 H 0.92132 0.61614 0.79113 1.00000
  H12 H 0.32501 0.13019 0.70887 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
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