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CeHg(H4Pt)2

Alexandria ALEX

Alex-ID: agm007471533 · Space group: C2/m (#12)

Basic Information

Formula
CeHg(H4Pt)2
Alex-ID
agm007471533
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.29
ų
Cell a
5.1857
Å
Cell b
5.2052
Å
Cell c
5.9769
Å
α angle
69.95
°
β angle
70.37
°
γ angle
55.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHg(H4Pt)2
Ce
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.1614
eV/atom
Corrected total energy
-46.3251
eV
Raw total energy
-46.3251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
8.5591
Total magnetisation
1.2362
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Ce(HPt)3 CeH5Pt HgH4

Computed at

2025-05-27 22:01:13

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: agm007471533).

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 agm007471533
data_agm007471533
_cell_length_a     5.18569
_cell_length_b     5.20521
_cell_length_c     5.97693
_cell_angle_alpha  69.94935
_cell_angle_beta   70.36680
_cell_angle_gamma  55.13942
_cell_volume       122.28812
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.06252 0.51274 0.32973 1.00000
  H2 H 0.41803 0.42208 0.93096 1.00000
  H3 H 0.93748 0.48726 0.67027 1.00000
  H4 H 0.58197 0.57792 0.06904 1.00000
  H5 H 0.94086 0.93958 0.64341 1.00000
  H6 H 0.05914 0.06042 0.35659 1.00000
  H7 H 0.48129 0.94209 0.67177 1.00000
  H8 H 0.51871 0.05791 0.32823 1.00000
  Pt1 Pt 0.75323 0.75379 0.84623 1.00000
  Pt2 Pt 0.24677 0.24621 0.15377 1.00000
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