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Ba3(NiH)2

Alexandria ALEX

Alex-ID: agm006248643 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(NiH)2
Alex-ID
agm006248643
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.41
ų
Cell a
4.3152
Å
Cell b
6.1829
Å
Cell c
8.7853
Å
α angle
80.21
°
β angle
75.79
°
γ angle
110.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(NiH)2
Ba
3.00 · 42.9%
Ni
2.00 · 28.6%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.1190
eV/atom
Corrected total energy
-24.6481
eV
Raw total energy
-24.6481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.8257
Total magnetisation
0.4126
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

Ba6Ni Ba2Ni3 BaH2

Computed at

2024-02-20 02:49:44

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: agm006248643).

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 agm006248643
data_agm006248643
_cell_length_a     4.31523
_cell_length_b     6.18295
_cell_length_c     8.78527
_cell_angle_alpha  80.21361
_cell_angle_beta   75.78805
_cell_angle_gamma  110.38080
_cell_volume       204.40854
_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
  Ba1 Ba 0.47160 0.27565 0.33361 1.00000
  Ba2 Ba 0.52840 0.72435 0.66639 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25400 0.53764 0.02977 1.00000
  Ni2 Ni 0.74600 0.46236 0.97023 1.00000
  H1 H 0.83083 0.99926 0.33946 1.00000
  H2 H 0.16917 0.00074 0.66054 1.00000
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