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Ca3H9Au2

Alexandria ALEX

Alex-ID: agm006343373 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ca3H9Au2
Alex-ID
agm006343373
Elements
3
Sites
28
Space group
R-3c (#167)
Crystal system
trigonal
Volume
303.25
ų
Cell a
6.7597
Å
Cell b
6.7597
Å
Cell c
6.7597
Å
α angle
83.45
°
β angle
83.45
°
γ angle
83.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3H9Au2
Ca
6.00 · 21.4%
H
18.00 · 64.3%
Au
4.00 · 14.3%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
-0.2839
eV/atom
Corrected total energy
-91.3865
eV
Raw total energy
-91.3865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_81_spg167

Decomposition

CaH10 CaH2 Ca2Au7

Computed at

2024-08-08 00:51:36.997218

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: agm006343373).

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 agm006343373
data_agm006343373
_cell_length_a     6.75968
_cell_length_b     6.75968
_cell_length_c     6.75968
_cell_angle_alpha  83.45054
_cell_angle_beta   83.45054
_cell_angle_gamma  83.45054
_cell_volume       303.25148
_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
  Ca1 Ca 0.42954 0.75000 0.07046 1.00000
  Ca2 Ca 0.25000 0.92954 0.57046 1.00000
  Ca3 Ca 0.92954 0.57046 0.25000 1.00000
  Ca4 Ca 0.07046 0.42954 0.75000 1.00000
  Ca5 Ca 0.75000 0.07046 0.42954 1.00000
  Ca6 Ca 0.57046 0.25000 0.92954 1.00000
  H1 H 0.72607 0.91215 0.09896 1.00000
  H2 H 0.08785 0.90104 0.27393 1.00000
  H3 H 0.25000 0.43656 0.06344 1.00000
  H4 H 0.58785 0.77393 0.40104 1.00000
  H5 H 0.56344 0.93656 0.75000 1.00000
  H6 H 0.93656 0.75000 0.56344 1.00000
  H7 H 0.22607 0.59896 0.41215 1.00000
  H8 H 0.59896 0.41215 0.22607 1.00000
  H9 H 0.90104 0.27393 0.08785 1.00000
  H10 H 0.09896 0.72607 0.91215 1.00000
  H11 H 0.40104 0.58785 0.77393 1.00000
  H12 H 0.43656 0.06344 0.25000 1.00000
  H13 H 0.77393 0.40104 0.58785 1.00000
  H14 H 0.06344 0.25000 0.43656 1.00000
  H15 H 0.41215 0.22607 0.59896 1.00000
  H16 H 0.75000 0.56344 0.93656 1.00000
  H17 H 0.91215 0.09896 0.72607 1.00000
  H18 H 0.27393 0.08785 0.90104 1.00000
  Au1 Au 0.13458 0.13458 0.13458 1.00000
  Au2 Au 0.63458 0.63458 0.63458 1.00000
  Au3 Au 0.86542 0.86542 0.86542 1.00000
  Au4 Au 0.36542 0.36542 0.36542 1.00000
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