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MgBe3H8

Alexandria ALEX

Alex-ID: agm094889201 · Space group: P-3m1 (#164)

Basic Information

Formula
MgBe3H8
Alex-ID
agm094889201
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
89.27
ų
Cell a
4.4299
Å
Cell b
4.4299
Å
Cell c
5.2526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBe3H8
Mg
1.00 · 8.3%
Be
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-39.6269
eV
Raw total energy
-39.6269
eV

Electronic Structure

Indirect band gap
3.0804
eV
Direct band gap
4.1201
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_3_spg164

Decomposition

BeH2 MgH2

Computed at

2025-05-27 06:45:18

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: agm094889201).

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 agm094889201
data_agm094889201
_cell_length_a     4.42993
_cell_length_b     4.42993
_cell_length_c     5.25256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       89.26810
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.33333 0.66667 0.72005 1.00000
  Be2 Be 0.66667 0.33333 0.27995 1.00000
  Be3 Be 0.00000 0.00000 0.00000 1.00000
  H1 H 0.15981 0.84139 0.81360 1.00000
  H2 H 0.84019 0.15861 0.18640 1.00000
  H3 H 0.15861 0.31842 0.81360 1.00000
  H4 H 0.84139 0.68158 0.18640 1.00000
  H5 H 0.68158 0.84019 0.81360 1.00000
  H6 H 0.31842 0.15981 0.18640 1.00000
  H7 H 0.33333 0.66667 0.45367 1.00000
  H8 H 0.66667 0.33333 0.54633 1.00000
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