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BaNi2HPb

Alexandria ALEX

Alex-ID: agm007241554 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaNi2HPb
Alex-ID
agm007241554
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
187.86
ų
Cell a
6.5018
Å
Cell b
6.5018
Å
Cell c
6.8897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi2HPb
Ba
2.00 · 20.0%
Ni
4.00 · 40.0%
H
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
-0.1172
eV/atom
Corrected total energy
-42.0490
eV
Raw total energy
-42.0490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.3387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

Ba3Pb5 BaNiH3 BaPb Ni

Computed at

2024-06-24 12:11:58.032797

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: agm007241554).

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 agm007241554
data_agm007241554
_cell_length_a     6.50175
_cell_length_b     6.50175
_cell_length_c     6.88975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.83331
_cell_volume       187.85951
_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 0.56287 0.43713 0.75000 1.00000
  Ba2 Ba 0.43713 0.56287 0.25000 1.00000
  Ni1 Ni 0.86612 0.13388 0.57375 1.00000
  Ni2 Ni 0.13388 0.86612 0.42625 1.00000
  Ni3 Ni 0.86612 0.13388 0.92625 1.00000
  Ni4 Ni 0.13388 0.86612 0.07375 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.27662 0.72338 0.75000 1.00000
  Pb2 Pb 0.72338 0.27662 0.25000 1.00000
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