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ErH4OsAu2

Alexandria ALEX

Alex-ID: agm007126901 · Space group: Cm (#8)

Basic Information

Formula
ErH4OsAu2
Alex-ID
agm007126901
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.47
ų
Cell a
5.0454
Å
Cell b
4.9844
Å
Cell c
4.6258
Å
α angle
62.34
°
β angle
90.00
°
γ angle
66.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH4OsAu2
Er
1.00 · 12.5%
H
4.00 · 50.0%
Os
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
-0.2315
eV/atom
Corrected total energy
-37.1583
eV
Raw total energy
-37.1583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

ErAu4 ErH5Os Au Os

Computed at

2024-03-15 18:37:52.311958

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: agm007126901).

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 agm007126901
data_agm007126901
_cell_length_a     5.04545
_cell_length_b     4.98442
_cell_length_c     4.62579
_cell_angle_alpha  62.34455
_cell_angle_beta   89.99985
_cell_angle_gamma  66.99020
_cell_volume       92.46542
_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
  Er1 Er 0.50494 0.44537 0.51322 1.00000
  H1 H 0.31242 0.53169 0.97013 1.00000
  H2 H 0.39623 0.03969 0.98577 1.00000
  H3 H 0.39645 0.03945 0.44638 1.00000
  H4 H 0.03932 0.38785 0.54187 1.00000
  Os1 Os 0.22242 0.95977 0.75595 1.00000
  Au1 Au 0.85585 0.61924 0.92630 1.00000
  Au2 Au 0.88532 0.97694 0.24742 1.00000
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