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Mg2Be2H7

Alexandria ALEX

Alex-ID: agm006286783 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg2Be2H7
Alex-ID
agm006286783
Elements
3
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.70
ų
Cell a
6.1691
Å
Cell b
5.8304
Å
Cell c
6.8965
Å
α angle
86.23
°
β angle
116.57
°
γ angle
116.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Be2H7
Mg
4.00 · 18.2%
Be
4.00 · 18.2%
H
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.1463
eV/atom
Corrected total energy
-69.8591
eV
Raw total energy
-69.8591
eV

Electronic Structure

Indirect band gap
2.1285
eV
Direct band gap
2.6410
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1808_spg1

Decomposition

BeH2 Be MgH2

Computed at

2024-10-22 03:12:04.961570

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: agm006286783).

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 agm006286783
data_agm006286783
_cell_length_a     6.16913
_cell_length_b     5.83040
_cell_length_c     6.89649
_cell_angle_alpha  86.22782
_cell_angle_beta   116.56566
_cell_angle_gamma  116.53001
_cell_volume       195.70325
_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 0.82628 0.23624 0.98842 1.00000
  Mg2 Mg 0.80372 0.78007 0.77313 1.00000
  Mg3 Mg 0.58605 0.30319 0.29359 1.00000
  Mg4 Mg 0.28991 0.64904 0.82011 1.00000
  Be1 Be 0.41105 0.91786 0.46765 1.00000
  Be2 Be 0.27406 0.13953 0.83759 1.00000
  Be3 Be 0.08002 0.52393 0.38377 1.00000
  Be4 Be 0.43117 0.61619 0.34857 1.00000
  H1 H 0.61861 0.53994 0.51091 1.00000
  H2 H 0.42043 0.38592 0.79054 1.00000
  H3 H 0.28751 0.05462 0.32676 1.00000
  H4 H 0.97798 0.55175 0.88289 1.00000
  H5 H 0.43053 0.55136 0.15117 1.00000
  H6 H 0.47233 0.07960 0.01507 1.00000
  H7 H 0.09976 0.14564 0.92172 1.00000
  H8 H 0.59042 0.91062 0.38439 1.00000
  H9 H 0.14013 0.35210 0.29779 1.00000
  H10 H 0.69723 0.85040 0.97475 1.00000
  H11 H 0.62062 0.07169 0.67590 1.00000
  H12 H 0.97785 0.39991 0.53099 1.00000
  H13 H 0.85673 0.53060 0.19573 1.00000
  H14 H 0.10761 0.90984 0.67856 1.00000
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