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CeHo(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709081 · Space group: C2/c (#15)

Basic Information

Formula
CeHo(H3Pt)2
Alex-ID
agm007709081
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
221.33
ų
Cell a
6.1518
Å
Cell b
6.1518
Å
Cell c
6.3733
Å
α angle
77.36
°
β angle
102.64
°
γ angle
78.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo(H3Pt)2
Ce
2.00 · 10.0%
Ho
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.6445
eV/atom
Corrected total energy
-97.1430
eV
Raw total energy
-97.1430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
15.8372
Total magnetisation
1.6057
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

HoH3 CeH5Pt CeHoPt6 CeH3Pt

Computed at

2025-03-01 04:38:56

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: agm007709081).

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 agm007709081
data_agm007709081
_cell_length_a     6.15176
_cell_length_b     6.15176
_cell_length_c     6.37326
_cell_angle_alpha  77.36188
_cell_angle_beta   102.63812
_cell_angle_gamma  78.11462
_cell_volume       221.33401
_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 0.15664 0.15664 0.25000 1.00000
  Ce2 Ce 0.84336 0.84336 0.75000 1.00000
  Ho1 Ho 0.58746 0.58746 0.25000 1.00000
  Ho2 Ho 0.41254 0.41254 0.75000 1.00000
  H1 H 0.56062 0.91605 0.37745 1.00000
  H2 H 0.91605 0.56062 0.12255 1.00000
  H3 H 0.43938 0.08395 0.62255 1.00000
  H4 H 0.08395 0.43938 0.87745 1.00000
  H5 H 0.83488 0.21024 0.46905 1.00000
  H6 H 0.21024 0.83488 0.03095 1.00000
  H7 H 0.16512 0.78976 0.53095 1.00000
  H8 H 0.78976 0.16512 0.96905 1.00000
  H9 H 0.45310 0.31307 0.11955 1.00000
  H10 H 0.31307 0.45310 0.38045 1.00000
  H11 H 0.54690 0.68693 0.88045 1.00000
  H12 H 0.68693 0.54690 0.61955 1.00000
  Pt1 Pt 0.94331 0.32486 0.67604 1.00000
  Pt2 Pt 0.32486 0.94331 0.82396 1.00000
  Pt3 Pt 0.05669 0.67514 0.32396 1.00000
  Pt4 Pt 0.67514 0.05669 0.17604 1.00000
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