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BaEr3H8

Alexandria ALEX

Alex-ID: agm006541541 · Space group: I4/mmm (#139)

Basic Information

Formula
BaEr3H8
Alex-ID
agm006541541
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.64
ų
Cell a
6.5140
Å
Cell b
6.5140
Å
Cell c
6.5140
Å
α angle
131.08
°
β angle
131.08
°
γ angle
71.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEr3H8
Ba
1.00 · 8.3%
Er
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.6409
eV/atom
Corrected total energy
-49.2195
eV
Raw total energy
-49.2195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.6342
Total magnetisation
-0.0035
μB

Additional Information

Prototype ID

AB3C8_587_spg71

Decomposition

ErH2 BaH2

Computed at

2024-02-29 14:29:59.693836

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: agm006541541).

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 agm006541541
data_agm006541541
_cell_length_a     6.51395
_cell_length_b     6.51395
_cell_length_c     6.51395
_cell_angle_alpha  131.08319
_cell_angle_beta   131.08319
_cell_angle_gamma  71.68094
_cell_volume       153.63722
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.75000 0.25000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.25000 0.75000 0.50000 1.00000
  H1 H 0.41453 0.86243 0.00000 1.00000
  H2 H 0.41453 0.41453 0.55211 1.00000
  H3 H 0.13757 0.13757 0.55211 1.00000
  H4 H 0.13757 0.58547 0.00000 1.00000
  H5 H 0.86243 0.41453 0.00000 1.00000
  H6 H 0.86243 0.86243 0.44789 1.00000
  H7 H 0.58547 0.58547 0.44789 1.00000
  H8 H 0.58547 0.13757 0.00000 1.00000
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