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Mg2Be2H5

Alexandria ALEX

Alex-ID: agm007185149 · Space group: P-1 (#2)

Basic Information

Formula
Mg2Be2H5
Alex-ID
agm007185149
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.93
ų
Cell a
2.5629
Å
Cell b
9.0056
Å
Cell c
4.3252
Å
α angle
78.98
°
β angle
89.96
°
γ angle
81.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Be2H5
Be
2.00 · 22.2%
Mg
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2984
eV/atom
Formation energy
0.0867
eV/atom
Corrected total energy
-26.0598
eV
Raw total energy
-26.0598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1173_spg12

Decomposition

BeH2 Be MgH2

Computed at

2024-01-03 09:19:12.427431

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: agm007185149).

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 agm007185149
data_agm007185149
_cell_length_a     2.56285
_cell_length_b     9.00560
_cell_length_c     4.32520
_cell_angle_alpha  78.97703
_cell_angle_beta   89.95667
_cell_angle_gamma  81.75290
_cell_volume       96.93419
_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 0.17300 0.67971 0.55923 1.00000
  Be2 Be 0.82700 0.32029 0.44077 1.00000
  Mg1 Mg 0.39674 0.18519 0.97504 1.00000
  Mg2 Mg 0.60326 0.81481 0.02496 1.00000
  H1 H 0.10161 0.82202 0.66908 1.00000
  H2 H 0.89839 0.17798 0.33092 1.00000
  H3 H 0.28766 0.39959 0.29594 1.00000
  H4 H 0.71234 0.60041 0.70406 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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