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Ba2HIrPb

Alexandria ALEX

Alex-ID: agm007487978 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2HIrPb
Alex-ID
agm007487978
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
297.69
ų
Cell a
4.2844
Å
Cell b
7.2929
Å
Cell c
10.0725
Å
α angle
71.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HIrPb
Ba
4.00 · 40.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.3619
eV/atom
Corrected total energy
-42.9286
eV
Raw total energy
-42.9286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.9535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Ba2Pb Ba2H4Ir Ir BaPb

Computed at

2024-03-16 07:23:01.381341

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: agm007487978).

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 agm007487978
data_agm007487978
_cell_length_a     4.28437
_cell_length_b     7.29293
_cell_length_c     10.07246
_cell_angle_alpha  71.06503
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.68970
_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 0.25000 0.77263 0.39461 1.00000
  Ba2 Ba 0.25000 0.75414 0.96732 1.00000
  Ba3 Ba 0.75000 0.22737 0.60539 1.00000
  Ba4 Ba 0.75000 0.24586 0.03268 1.00000
  H1 H 0.75000 0.84459 0.14750 1.00000
  H2 H 0.25000 0.15541 0.85250 1.00000
  Ir1 Ir 0.75000 0.60048 0.22185 1.00000
  Ir2 Ir 0.25000 0.39952 0.77815 1.00000
  Pb1 Pb 0.75000 0.66724 0.70351 1.00000
  Pb2 Pb 0.25000 0.33276 0.29649 1.00000
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