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BeH4Ir

Alexandria ALEX

Alex-ID: agm005773152 · Space group: I-4 (#82)

Basic Information

Formula
BeH4Ir
Alex-ID
agm005773152
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
41.90
ų
Cell a
7.7733
Å
Cell b
4.5273
Å
Cell c
4.5273
Å
α angle
137.48
°
β angle
149.15
°
γ angle
30.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeH4Ir
Be
1.00 · 16.7%
H
4.00 · 66.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3758
eV/atom
Formation energy
0.1897
eV/atom
Corrected total energy
-24.4077
eV
Raw total energy
-24.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1432_spg82

Decomposition

H2 BeIr

Computed at

2023-07-10 00:01:21.063407

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: agm005773152).

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 agm005773152
data_agm005773152
_cell_length_a     7.77334
_cell_length_b     4.52726
_cell_length_c     4.52726
_cell_angle_alpha  137.47888
_cell_angle_beta   149.14899
_cell_angle_gamma  30.85102
_cell_volume       41.89746
_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
  Be1 Be 0.75000 0.50000 0.50000 1.00000
  H1 H 0.56226 0.11245 0.52050 1.00000
  H2 H 0.15421 0.88755 0.47950 1.00000
  H3 H 0.32529 0.52050 0.88755 1.00000
  H4 H 0.95824 0.47950 0.11245 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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