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Mg2(BeH3)3

Alexandria ALEX

Alex-ID: agm006199065 · Space group: Pm (#6)

Basic Information

Formula
Mg2(BeH3)3
Alex-ID
agm006199065
Elements
3
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
135.48
ų
Cell a
8.8548
Å
Cell b
9.2398
Å
Cell c
6.1787
Å
α angle
70.02
°
β angle
111.00
°
γ angle
163.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(BeH3)3
Mg
2.00 · 14.3%
Be
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-43.8907
eV
Raw total energy
-43.8907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1264_spg6

Decomposition

BeH2 Be MgH2

Computed at

2024-02-01 17:45:24

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: agm006199065).

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 agm006199065
data_agm006199065
_cell_length_a     8.85479
_cell_length_b     9.23983
_cell_length_c     6.17873
_cell_angle_alpha  70.02186
_cell_angle_beta   111.00344
_cell_angle_gamma  163.31688
_cell_volume       135.47989
_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 0.07426 0.49968 0.89880 1.00000
  Mg2 Mg 0.36700 0.99217 0.36252 1.00000
  Be1 Be 0.82563 0.00431 0.26137 1.00000
  Be2 Be 0.00988 0.99968 0.02915 1.00000
  Be3 Be 0.75434 0.49926 0.74801 1.00000
  H1 H 0.83331 0.49696 0.57825 1.00000
  H2 H 0.85112 0.00062 0.04894 1.00000
  H3 H 0.64725 0.00355 0.15897 1.00000
  H4 H 0.16679 0.99918 0.71680 1.00000
  H5 H 0.57902 0.99691 0.69456 1.00000
  H6 H 0.14150 0.00191 0.24046 1.00000
  H7 H 0.37246 0.50590 0.38421 1.00000
  H8 H 0.88278 0.50190 0.97572 1.00000
  H9 H 0.49466 0.49797 0.90224 1.00000
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