Ce(H4Au)3

Alexandria ALEX

Alex-ID: agm007306345 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ce(H4Au)3

Alex-ID

agm007306345

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

354.95

Å³

Cell a

5.5154

Cell b

7.4991

Cell c

9.2247

α angle

91.24

β angle

96.84

γ angle

110.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce(H4Au)3

2.00 · 6.3%

24.00 · 75.0%

6.00 · 18.8%

Energy & Stability

Energy above hull

0.0953

eV/atom

Formation energy

-0.0804

eV/atom

Corrected total energy

-111.8593

Raw total energy

-111.8593

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0170

DOS at Fermi level

14.1728

Total magnetisation

2.0197

μB

Additional Information

Prototype ID

AB3C12_367_spg1

Decomposition

CeAu6 H6Au CeH3

Computed at

2024-02-09 10:35:48

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: agm007306345).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007306345
data_agm007306345
_cell_length_a     5.51538
_cell_length_b     7.49914
_cell_length_c     9.22468
_cell_angle_alpha  91.24026
_cell_angle_beta   96.84470
_cell_angle_gamma  110.09893
_cell_volume       354.94678
_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 0.10331 0.94222 0.97677 1.00000
  Ce2 Ce 0.98340 0.39027 0.41103 1.00000
  H1 H 0.35272 0.25401 0.83998 1.00000
  H2 H 0.30631 0.48574 0.63449 1.00000
  H3 H 0.22059 0.27011 0.83039 1.00000
  H4 H 0.79501 0.15392 0.87817 1.00000
  H5 H 0.39742 0.33755 0.40683 1.00000
  H6 H 0.65436 0.07720 0.49184 1.00000
  H7 H 0.51505 0.26942 0.05798 1.00000
  H8 H 0.77869 0.61697 0.00354 1.00000
  H9 H 0.62296 0.05941 0.40760 1.00000
  H10 H 0.07212 0.28255 0.15686 1.00000
  H11 H 0.72755 0.54460 0.25032 1.00000
  H12 H 0.22817 0.65738 0.05894 1.00000
  H13 H 0.26432 0.66088 0.98012 1.00000
  H14 H 0.05984 0.13132 0.57121 1.00000
  H15 H 0.79389 0.81512 0.75040 1.00000
  H16 H 0.25566 0.94292 0.72943 1.00000
  H17 H 0.21974 0.96360 0.25021 1.00000
  H18 H 0.36990 0.70330 0.40691 1.00000
  H19 H 0.45393 0.64030 0.40485 1.00000
  H20 H 0.77332 0.91987 0.13951 1.00000
  H21 H 0.96855 0.69157 0.46790 1.00000
  H22 H 0.77646 0.60355 0.91925 1.00000
  H23 H 0.39252 0.44596 0.59105 1.00000
  H24 H 0.14207 0.12225 0.51179 1.00000
  Au1 Au 0.40899 0.29485 0.22726 1.00000
  Au2 Au 0.83431 0.33307 0.73077 1.00000
  Au3 Au 0.72002 0.12602 0.08354 1.00000
  Au4 Au 0.02652 0.70475 0.66579 1.00000
  Au5 Au 0.96834 0.76145 0.26396 1.00000
  Au6 Au 0.56391 0.92290 0.77632 1.00000

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