Navigation

HEAS Data Platform · Materials Science Database

MgBeNiH6

Alexandria ALEX

Alex-ID: agm006863641 · Space group: P-31c (#163)

Basic Information

Formula
MgBeNiH6
Alex-ID
agm006863641
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
127.86
ų
Cell a
4.1540
Å
Cell b
4.1540
Å
Cell c
8.5561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBeNiH6
Mg
2.00 · 11.1%
Be
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.0946
eV/atom
Corrected total energy
-62.7896
eV
Raw total energy
-62.7896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9330
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

MgH6 BeNi

Computed at

2024-08-07 21:19:09.593583

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: agm006863641).

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 agm006863641
data_agm006863641
_cell_length_a     4.15397
_cell_length_b     4.15397
_cell_length_c     8.55607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       127.85896
_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 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.33333 0.66667 0.25000 1.00000
  Be2 Be 0.66667 0.33333 0.75000 1.00000
  Ni1 Ni 0.66667 0.33333 0.25000 1.00000
  Ni2 Ni 0.33333 0.66667 0.75000 1.00000
  H1 H 0.59861 0.60141 0.13347 1.00000
  H2 H 0.00280 0.40139 0.13347 1.00000
  H3 H 0.40139 0.00280 0.63347 1.00000
  H4 H 0.99720 0.59861 0.86653 1.00000
  H5 H 0.39859 0.40139 0.36653 1.00000
  H6 H 0.00280 0.60141 0.36653 1.00000
  H7 H 0.60141 0.00280 0.86653 1.00000
  H8 H 0.59861 0.99720 0.36653 1.00000
  H9 H 0.99720 0.39859 0.63347 1.00000
  H10 H 0.39859 0.99720 0.13347 1.00000
  H11 H 0.60141 0.59861 0.63347 1.00000
  H12 H 0.40139 0.39859 0.86653 1.00000
Get direct link