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AcCe(H3Au)2

Alexandria ALEX

Alex-ID: agm007687008 · Space group: C2/m (#12)

Basic Information

Formula
AcCe(H3Au)2
Alex-ID
agm007687008
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.76
ų
Cell a
4.8644
Å
Cell b
4.8644
Å
Cell c
7.0565
Å
α angle
67.37
°
β angle
112.63
°
γ angle
112.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe(H3Au)2
Ac
1.00 · 10.0%
Ce
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-0.3904
eV/atom
Corrected total energy
-39.9397
eV
Raw total energy
-39.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
6.8948
Total magnetisation
0.8254
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

AcH3 CeH3 AcAu3 H6Au

Computed at

2025-05-27 01:14:40

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: agm007687008).

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 agm007687008
data_agm007687008
_cell_length_a     4.86439
_cell_length_b     4.86439
_cell_length_c     7.05649
_cell_angle_alpha  67.37360
_cell_angle_beta   112.62640
_cell_angle_gamma  112.48925
_cell_volume       136.76457
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  H1 H 0.89125 0.54906 0.81722 1.00000
  H2 H 0.45094 0.10875 0.81722 1.00000
  H3 H 0.56596 0.43404 0.20462 1.00000
  H4 H 0.10875 0.45094 0.18278 1.00000
  H5 H 0.54906 0.89125 0.18278 1.00000
  H6 H 0.43404 0.56596 0.79538 1.00000
  Au1 Au 0.19042 0.80958 0.66274 1.00000
  Au2 Au 0.80958 0.19042 0.33726 1.00000
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