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HEAS Data Platform · Materials Science Database

Mg2NiBiH8

Alexandria ALEX

Alex-ID: agm007444824 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg2NiBiH8
Alex-ID
agm007444824
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.02
ų
Cell a
4.3896
Å
Cell b
4.4010
Å
Cell c
8.2634
Å
α angle
90.85
°
β angle
102.81
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NiBiH8
Mg
2.00 · 16.7%
Ni
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.0556
eV/atom
Corrected total energy
-39.4391
eV
Raw total energy
-39.4391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_721_spg148

Decomposition

Mg2NiH4 BiH9 BiH2

Computed at

2024-08-14 09:22:43.677324

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: agm007444824).

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 agm007444824
data_agm007444824
_cell_length_a     4.38959
_cell_length_b     4.40095
_cell_length_c     8.26336
_cell_angle_alpha  90.85299
_cell_angle_beta   102.81004
_cell_angle_gamma  120.19763
_cell_volume       133.01551
_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 0.72390 0.48235 0.62890 1.00000
  Mg2 Mg 0.24076 0.73175 0.36774 1.00000
  Ni1 Ni 0.97969 0.10415 0.49859 1.00000
  Bi1 Bi 0.92639 0.55365 0.99951 1.00000
  H1 H 0.46658 0.42103 0.01933 1.00000
  H2 H 0.71211 0.97425 0.61516 1.00000
  H3 H 0.21362 0.47617 0.61385 1.00000
  H4 H 0.78308 0.08019 0.99375 1.00000
  H5 H 0.74529 0.73263 0.38272 1.00000
  H6 H 0.24885 0.23496 0.38306 1.00000
  H7 H 0.74595 0.23284 0.38209 1.00000
  H8 H 0.21387 0.97603 0.61532 1.00000
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