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CeCu(H2Pt)2

Alexandria ALEX

Alex-ID: agm007492246 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
CeCu(H2Pt)2
Alex-ID
agm007492246
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
89.54
ų
Cell a
5.0178
Å
Cell b
5.0178
Å
Cell c
5.0178
Å
α angle
124.39
°
β angle
113.88
°
γ angle
91.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu(H2Pt)2
Ce
1.00 · 12.5%
Cu
1.00 · 12.5%
H
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.3739
eV/atom
Corrected total energy
-38.2204
eV
Raw total energy
-38.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
5.1459
Total magnetisation
0.8006
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Ce(HPt)3 CeH5Pt Cu

Computed at

2024-03-15 17:34:07.066683

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: agm007492246).

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 agm007492246
data_agm007492246
_cell_length_a     5.01777
_cell_length_b     5.01777
_cell_length_c     5.01777
_cell_angle_alpha  124.38830
_cell_angle_beta   113.87699
_cell_angle_gamma  91.74362
_cell_volume       89.54118
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  H1 H 0.50317 0.50253 0.60530 1.00000
  H2 H 0.89723 0.89787 0.39470 1.00000
  H3 H 0.10277 0.49747 0.00064 1.00000
  H4 H 0.49683 0.10213 0.99936 1.00000
  Pt1 Pt 0.29330 0.79330 0.50000 1.00000
  Pt2 Pt 0.70670 0.20670 0.50000 1.00000
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