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ErBH6

Alexandria ALEX

Alex-ID: agm079706796 · Space group: P1 (#1)

Basic Information

Formula
ErBH6
Alex-ID
agm079706796
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
70.22
ų
Cell a
4.1026
Å
Cell b
4.7236
Å
Cell c
4.1434
Å
α angle
85.49
°
β angle
87.17
°
γ angle
61.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBH6
Er
1.00 · 12.5%
B
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2658
eV/atom
Formation energy
-0.2424
eV/atom
Corrected total energy
-32.6177
eV
Raw total energy
-32.6177
eV

Electronic Structure

Indirect band gap
1.6661
eV
Direct band gap
1.8537
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_132_spg38

Decomposition

ErH3 Er(BH4)3

Computed at

2025-06-26 14:18:54

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: agm079706796).

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 agm079706796
data_agm079706796
_cell_length_a     4.10257
_cell_length_b     4.72360
_cell_length_c     4.14338
_cell_angle_alpha  85.49129
_cell_angle_beta   87.16708
_cell_angle_gamma  61.32559
_cell_volume       70.22261
_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 0.16714 0.43995 0.10550 1.00000
  B1 B 0.48936 0.81723 0.07132 1.00000
  H1 H 0.98147 0.15392 0.52743 1.00000
  H2 H 0.62846 0.91172 0.84545 1.00000
  H3 H 0.55743 0.89886 0.32695 1.00000
  H4 H 0.79120 0.30616 0.49828 1.00000
  H5 H 0.15090 0.95574 0.03221 1.00000
  H6 H 0.23403 0.51640 0.59286 1.00000
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