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ErBe2ZnH8

Alexandria ALEX

Alex-ID: agm007263645 · Space group: C2/m (#12)

Basic Information

Formula
ErBe2ZnH8
Alex-ID
agm007263645
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.75
ų
Cell a
4.6487
Å
Cell b
4.6486
Å
Cell c
5.9379
Å
α angle
86.81
°
β angle
93.19
°
γ angle
117.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErBe2ZnH8
Er
1.00 · 8.3%
Be
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.1571
eV/atom
Corrected total energy
-41.0968
eV
Raw total energy
-41.0968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

ErH3 BeH2 Zn ZnH2

Computed at

2025-05-27 06:49:03

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: agm007263645).

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 agm007263645
data_agm007263645
_cell_length_a     4.64875
_cell_length_b     4.64864
_cell_length_c     5.93789
_cell_angle_alpha  86.80512
_cell_angle_beta   93.19489
_cell_angle_gamma  117.33388
_cell_volume       113.74954
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.66285 0.33714 0.80122 1.00000
  Be2 Be 0.33715 0.66286 0.19878 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.28301 0.71698 0.96647 1.00000
  H2 H 0.80588 0.67366 0.71743 1.00000
  H3 H 0.32634 0.19411 0.71743 1.00000
  H4 H 0.71699 0.28302 0.03353 1.00000
  H5 H 0.67366 0.80589 0.28257 1.00000
  H6 H 0.19412 0.32634 0.28257 1.00000
  H7 H 0.17849 0.82151 0.31454 1.00000
  H8 H 0.82151 0.17849 0.68546 1.00000
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