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Ba4CuHI2

Alexandria ALEX

Alex-ID: agm007454630 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba4CuHI2
Alex-ID
agm007454630
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
312.48
ų
Cell a
4.5501
Å
Cell b
7.8738
Å
Cell c
9.1503
Å
α angle
72.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CuHI2
Ba
4.00 · 50.0%
Cu
1.00 · 12.5%
H
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.7145
eV/atom
Corrected total energy
-23.9070
eV
Raw total energy
-23.9070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.2432
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ba2Cu2I BaHI BaI2 Ba

Computed at

2024-03-06 01:28:08.278903

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: agm007454630).

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 agm007454630
data_agm007454630
_cell_length_a     4.55010
_cell_length_b     7.87377
_cell_length_c     9.15034
_cell_angle_alpha  72.39922
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.47767
_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 0.50000 0.23803 0.79734 1.00000
  Ba2 Ba 0.50000 0.76197 0.20266 1.00000
  Ba3 Ba 0.00000 0.27659 0.19868 1.00000
  Ba4 Ba 0.00000 0.72341 0.80132 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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