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Er5(BeH)2

Alexandria ALEX

Alex-ID: agm007117367 · Space group: C2/m (#12)

Basic Information

Formula
Er5(BeH)2
Alex-ID
agm007117367
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.82
ų
Cell a
9.2590
Å
Cell b
9.2590
Å
Cell c
5.7857
Å
α angle
78.84
°
β angle
78.84
°
γ angle
21.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(BeH)2
Er
5.00 · 55.6%
Be
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
-0.1144
eV/atom
Corrected total energy
-37.7757
eV
Raw total energy
-37.7757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9192
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_301_spg12

Decomposition

ErBe13 Er ErH2

Computed at

2024-07-09 13:23:31.993279

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: agm007117367).

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 agm007117367
data_agm007117367
_cell_length_a     9.25901
_cell_length_b     9.25901
_cell_length_c     5.78574
_cell_angle_alpha  78.84425
_cell_angle_beta   78.84425
_cell_angle_gamma  21.32178
_cell_volume       176.82146
_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 0.32796 0.32796 0.57668 1.00000
  Er2 Er 0.67204 0.67204 0.42332 1.00000
  Er3 Er 0.11273 0.11273 0.96467 1.00000
  Er4 Er 0.88727 0.88727 0.03533 1.00000
  Er5 Er 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.26426 0.26426 0.10032 1.00000
  Be2 Be 0.73574 0.73574 0.89968 1.00000
  H1 H 0.43009 0.43009 0.73816 1.00000
  H2 H 0.56991 0.56991 0.26184 1.00000
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