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Ce2HPt6

Alexandria ALEX

Alex-ID: agm006540679 · Space group: Cm (#8)

Basic Information

Formula
Ce2HPt6
Alex-ID
agm006540679
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.83
ų
Cell a
5.8095
Å
Cell b
5.8095
Å
Cell c
5.1698
Å
α angle
90.17
°
β angle
90.17
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HPt6
Ce
2.00 · 22.2%
H
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.8039
eV/atom
Corrected total energy
-58.8707
eV
Raw total energy
-58.8707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
4.5694
Total magnetisation
-0.3050
μB

Additional Information

Prototype ID

AB2C6_415_spg12

Decomposition

Ce(HPt)3 CePt3

Computed at

2024-03-01 04:36:16.783477

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: agm006540679).

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 agm006540679
data_agm006540679
_cell_length_a     5.80948
_cell_length_b     5.80948
_cell_length_c     5.16977
_cell_angle_alpha  90.16651
_cell_angle_beta   90.16651
_cell_angle_gamma  59.82223
_cell_volume       150.83184
_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
  Ce1 Ce 0.67635 0.67635 0.77114 1.00000
  Ce2 Ce 0.34421 0.34421 0.23956 1.00000
  H1 H 0.89799 0.89799 0.95368 1.00000
  Pt1 Pt 0.34329 0.84821 0.26593 1.00000
  Pt2 Pt 0.84990 0.84990 0.28352 1.00000
  Pt3 Pt 0.84821 0.34329 0.26593 1.00000
  Pt4 Pt 0.67735 0.18601 0.73747 1.00000
  Pt5 Pt 0.17681 0.17681 0.74529 1.00000
  Pt6 Pt 0.18601 0.67735 0.73747 1.00000
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