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CaEr(H3Au)2

Alexandria ALEX

Alex-ID: agm007473892 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaEr(H3Au)2
Alex-ID
agm007473892
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
245.41
ų
Cell a
6.5715
Å
Cell b
6.5715
Å
Cell c
5.7650
Å
α angle
83.98
°
β angle
96.02
°
γ angle
86.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr(H3Au)2
Ca
2.00 · 10.0%
Er
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-0.3398
eV/atom
Corrected total energy
-71.9116
eV
Raw total energy
-71.9116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

CaH10 Ca2Au7 ErH3 CaH2

Computed at

2025-05-27 01:09:53

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: agm007473892).

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 agm007473892
data_agm007473892
_cell_length_a     6.57148
_cell_length_b     6.57148
_cell_length_c     5.76500
_cell_angle_alpha  83.97553
_cell_angle_beta   96.02447
_cell_angle_gamma  86.04267
_cell_volume       245.40780
_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 0.61524 0.61524 0.25000 1.00000
  Ca2 Ca 0.38476 0.38476 0.75000 1.00000
  Er1 Er 0.15434 0.15434 0.25000 1.00000
  Er2 Er 0.84566 0.84566 0.75000 1.00000
  H1 H 0.65732 0.89702 0.41893 1.00000
  H2 H 0.89702 0.65732 0.08107 1.00000
  H3 H 0.34268 0.10298 0.58107 1.00000
  H4 H 0.10298 0.34268 0.91893 1.00000
  H5 H 0.94504 0.12528 0.54663 1.00000
  H6 H 0.12528 0.94504 0.95337 1.00000
  H7 H 0.05496 0.87472 0.45337 1.00000
  H8 H 0.87472 0.05496 0.04663 1.00000
  H9 H 0.45424 0.29038 0.18935 1.00000
  H10 H 0.29038 0.45424 0.31065 1.00000
  H11 H 0.54576 0.70962 0.81065 1.00000
  H12 H 0.70962 0.54576 0.68935 1.00000
  Au1 Au 0.89186 0.35901 0.64495 1.00000
  Au2 Au 0.35901 0.89186 0.85505 1.00000
  Au3 Au 0.10814 0.64099 0.35505 1.00000
  Au4 Au 0.64099 0.10814 0.14495 1.00000
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