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Ba2CuHIr

Alexandria ALEX

Alex-ID: agm007185035 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2CuHIr
Alex-ID
agm007185035
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
264.55
ų
Cell a
4.3977
Å
Cell b
6.8825
Å
Cell c
9.2324
Å
α angle
71.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuHIr
Ba
4.00 · 40.0%
Cu
2.00 · 20.0%
H
2.00 · 20.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-42.3410
eV
Raw total energy
-42.3410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Ba2H4Ir Ba6Ir Cu BaIr

Computed at

2024-03-16 08:20:19.370440

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: agm007185035).

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 agm007185035
data_agm007185035
_cell_length_a     4.39770
_cell_length_b     6.88249
_cell_length_c     9.23244
_cell_angle_alpha  71.21296
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.55129
_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 0.77276 0.40803 1.00000
  Ba2 Ba 0.25000 0.75335 0.96106 1.00000
  Ba3 Ba 0.75000 0.22724 0.59197 1.00000
  Ba4 Ba 0.75000 0.24665 0.03894 1.00000
  Cu1 Cu 0.75000 0.63806 0.71180 1.00000
  Cu2 Cu 0.25000 0.36194 0.28820 1.00000
  H1 H 0.75000 0.81169 0.16670 1.00000
  H2 H 0.25000 0.18831 0.83330 1.00000
  Ir1 Ir 0.75000 0.55239 0.23890 1.00000
  Ir2 Ir 0.25000 0.44761 0.76110 1.00000
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